7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one

C29H37N5O — CID 123668724

IUPAC7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCN(CC)C1CCN(c2ccc3nc(/C4=C/CCC5=C(C=C4)N=C(C)CC5)cc(=O)n3c2)CC1
InChIInChI=1S/C29H37N5O/c1-4-32(5-2)24-15-17-33(18-16-24)25-12-14-28-31-27(19-29(35)34(28)20-25)23-8-6-7-22-10-9-21(3)30-26(22)13-11-23/h8,11-14,19-20,24H,4-7,9-10,15-18H2,1-3H3/b13-11?,23-8+
InChIKeyIMLRITVZGSRSFT-PIDJQUGRSA-N
MW471.65 g/mol
LogP5.25
Rot. Bonds5

About 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one

7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 123668724) has the molecular formula C29H37N5O and a molecular weight of 471.65 g/mol. Its IUPAC name is 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID123668724
Molecular FormulaC29H37N5O
Molecular Weight471.65 g/mol
Exact Mass471.30
IUPAC Name7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCN(CC)C1CCN(c2ccc3nc(/C4=C/CCC5=C(C=C4)N=C(C)CC5)cc(=O)n3c2)CC1
InChIInChI=1S/C29H37N5O/c1-4-32(5-2)24-15-17-33(18-16-24)25-12-14-28-31-27(19-29(35)34(28)20-25)23-8-6-7-22-10-9-21(3)30-26(22)13-11-23/h8,11-14,19-20,24H,4-7,9-10,15-18H2,1-3H3/b13-11?,23-8+
InChIKeyIMLRITVZGSRSFT-PIDJQUGRSA-N
XLogP5.25
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one (CID 123668724) is 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one is CCN(CC)C1CCN(c2ccc3nc(/C4=C/CCC5=C(C=C4)N=C(C)CC5)cc(=O)n3c2)CC1.
What is the InChIKey of 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IMLRITVZGSRSFT-PIDJQUGRSA-N. The full InChI is InChI=1S/C29H37N5O/c1-4-32(5-2)24-15-17-33(18-16-24)25-12-14-28-31-27(19-29(35)34(28)20-25)23-8-6-7-22-10-9-21(3)30-26(22)13-11-23/h8,11-14,19-20,24H,4-7,9-10,15-18H2,1-3H3/b13-11?,23-8+.
What are the key properties of 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one?
7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 471.65 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)piperidin-1-yl]-2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123668724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).