methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid

C31H35N5O8S — CID 159710545

IUPACmethyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
SMILESCOC(=O)C12CCC(CN)(CC1)CC2.O=C1COc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)C(C(=O)O)CC5)cc2N1
InChIInChI=1S/C20H16N4O6S.C11H19NO2/c25-13-7-30-11-3-1-8(5-10(11)22-13)6-21-18(27)16-23-17(26)15-14-9(20(28)29)2-4-12(14)31-19(15)24-16;1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h1,3,5,9H,2,4,6-7H2,(H,21,27)(H,22,25)(H,28,29)(H,23,24,26);2-8,12H2,1H3
InChIKeyMYTXNFOPKKLAJR-UHFFFAOYSA-N
MW637.72 g/mol
LogP2.82
Rot. Bonds6

About methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid

methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid (PubChem CID 159710545) has the molecular formula C31H35N5O8S and a molecular weight of 637.72 g/mol. Its IUPAC name is methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
PubChem CID159710545
Molecular FormulaC31H35N5O8S
Molecular Weight637.72 g/mol
Exact Mass637.22
IUPAC Namemethyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
SMILESCOC(=O)C12CCC(CN)(CC1)CC2.O=C1COc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)C(C(=O)O)CC5)cc2N1
InChIInChI=1S/C20H16N4O6S.C11H19NO2/c25-13-7-30-11-3-1-8(5-10(11)22-13)6-21-18(27)16-23-17(26)15-14-9(20(28)29)2-4-12(14)31-19(15)24-16;1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h1,3,5,9H,2,4,6-7H2,(H,21,27)(H,22,25)(H,28,29)(H,23,24,26);2-8,12H2,1H3
InChIKeyMYTXNFOPKKLAJR-UHFFFAOYSA-N
XLogP2.82
TPSA202.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.72
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid with MolForge

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Related Compounds

methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
CID 160807378
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 59379686
1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70300404
4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 59379349
4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 70302792
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;3-ethoxycarbonyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158153189
6-N-methyl-4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2,6-dicarboxamide
CID 59379631
5-benzyl-6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25101195
6-[2-(dimethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298731
6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298729
4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298722
ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid?
The IUPAC name of methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid (CID 159710545) is methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid.
What is the SMILES notation for methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid?
The canonical SMILES for methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid is COC(=O)C12CCC(CN)(CC1)CC2.O=C1COc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)C(C(=O)O)CC5)cc2N1.
What is the InChIKey of methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid?
The InChIKey is MYTXNFOPKKLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6S.C11H19NO2/c25-13-7-30-11-3-1-8(5-10(11)22-13)6-21-18(27)16-23-17(26)15-14-9(20(28)29)2-4-12(14)31-19(15)24-16;1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h1,3,5,9H,2,4,6-7H2,(H,21,27)(H,22,25)(H,28,29)(H,23,24,26);2-8,12H2,1H3.
What are the key properties of methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid?
methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid has a molecular weight of 637.72 g/mol, XLogP of 2.82, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid is sourced from PubChem (CID 159710545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).