5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride

C79H131BrCl3N15O9 — CID 157209987

IUPAC5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.CCN(CC)CC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1.CCN(CC)CC(=O)CCC1CCN(c2ccc(C#N)c3ncncc23)CC1.CCN(CC)CC(=O)CCC1CCNCC1.CCN(CC)CC(=O)O.Cl.Cl.Cl.N#Cc1ccc(Br)c2cncnc12
InChIInChI=1S/C22H29N5O.C18H34N2O3.C13H26N2O.C11H22N2O2.C9H4BrN3.C6H13NO2.3ClH/c1-3-26(4-2)15-19(28)7-5-17-9-11-27(12-10-17)21-8-6-18(13-23)22-20(21)14-24-16-25-22;1-6-19(7-2)14-16(21)9-8-15-10-12-20(13-11-15)17(22)23-18(3,4)5;1-3-15(4-2)11-13(16)6-5-12-7-9-14-10-8-12;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;10-8-2-1-6(3-11)9-7(8)4-12-5-13-9;1-3-7(4-2)5-6(8)9;;;/h6,8,14,16-17H,3-5,7,9-12,15H2,1-2H3;15H,6-14H2,1-5H3;12,14H,3-11H2,1-2H3;9H,4-8,12H2,1-3H3;1-2,4-5H;3-5H2,1-2H3,(H,8,9);3*1H
InChIKeyKFZWQBQQCPMGFN-UHFFFAOYSA-N
MW1621.28 g/mol
LogP13.95
Rot. Bonds27

About 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride

5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride (PubChem CID 157209987) has the molecular formula C79H131BrCl3N15O9 and a molecular weight of 1621.28 g/mol. Its IUPAC name is 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride.

Molecular Properties

Compound Name5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride
PubChem CID157209987
Molecular FormulaC79H131BrCl3N15O9
Molecular Weight1621.28 g/mol
Exact Mass1617.85
IUPAC Name5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.CCN(CC)CC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1.CCN(CC)CC(=O)CCC1CCN(c2ccc(C#N)c3ncncc23)CC1.CCN(CC)CC(=O)CCC1CCNCC1.CCN(CC)CC(=O)O.Cl.Cl.Cl.N#Cc1ccc(Br)c2cncnc12
InChIInChI=1S/C22H29N5O.C18H34N2O3.C13H26N2O.C11H22N2O2.C9H4BrN3.C6H13NO2.3ClH/c1-3-26(4-2)15-19(28)7-5-17-9-11-27(12-10-17)21-8-6-18(13-23)22-20(21)14-24-16-25-22;1-6-19(7-2)14-16(21)9-8-15-10-12-20(13-11-15)17(22)23-18(3,4)5;1-3-15(4-2)11-13(16)6-5-12-7-9-14-10-8-12;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;10-8-2-1-6(3-11)9-7(8)4-12-5-13-9;1-3-7(4-2)5-6(8)9;;;/h6,8,14,16-17H,3-5,7,9-12,15H2,1-2H3;15H,6-14H2,1-5H3;12,14H,3-11H2,1-2H3;9H,4-8,12H2,1-3H3;1-2,4-5H;3-5H2,1-2H3,(H,8,9);3*1H
InChIKeyKFZWQBQQCPMGFN-UHFFFAOYSA-N
XLogP13.95
TPSA300.98 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.28
LogP ≤ 513.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride?
The IUPAC name of 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride (CID 157209987) is 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride.
What is the SMILES notation for 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride?
The canonical SMILES for 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride is CC(C)(C)OC(=O)N1CCC(CN)CC1.CCN(CC)CC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1.CCN(CC)CC(=O)CCC1CCN(c2ccc(C#N)c3ncncc23)CC1.CCN(CC)CC(=O)CCC1CCNCC1.CCN(CC)CC(=O)O.Cl.Cl.Cl.N#Cc1ccc(Br)c2cncnc12.
What is the InChIKey of 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride?
The InChIKey is KFZWQBQQCPMGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.C18H34N2O3.C13H26N2O.C11H22N2O2.C9H4BrN3.C6H13NO2.3ClH/c1-3-26(4-2)15-19(28)7-5-17-9-11-27(12-10-17)21-8-6-18(13-23)22-20(21)14-24-16-25-22;1-6-19(7-2)14-16(21)9-8-15-10-12-20(13-11-15)17(22)23-18(3,4)5;1-3-15(4-2)11-13(16)6-5-12-7-9-14-10-8-12;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;10-8-2-1-6(3-11)9-7(8)4-12-5-13-9;1-3-7(4-2)5-6(8)9;;;/h6,8,14,16-17H,3-5,7,9-12,15H2,1-2H3;15H,6-14H2,1-5H3;12,14H,3-11H2,1-2H3;9H,4-8,12H2,1-3H3;1-2,4-5H;3-5H2,1-2H3,(H,8,9);3*1H.
What are the key properties of 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride?
5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride has a molecular weight of 1621.28 g/mol, XLogP of 13.95, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoquinazoline-8-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(diethylamino)-3-oxobutyl]piperidine-1-carboxylate;2-(diethylamino)acetic acid;5-[4-[4-(diethylamino)-3-oxobutyl]piperidin-1-yl]quinazoline-8-carbonitrile;1-(diethylamino)-4-piperidin-4-ylbutan-2-one;trihydrochloride is sourced from PubChem (CID 157209987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).