1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide

C30H39N7O4 — CID 166955811

IUPAC1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide
SMILESCNC(=O)N1CCC(C)(C(=O)N(CC(=O)Nc2ccc3c(c2)CC(=O)Nc2ncccc2C3)[C@H]2CCCNC2)CC1
InChIInChI=1S/C30H39N7O4/c1-30(9-13-36(14-10-30)29(41)31-2)28(40)37(24-6-4-11-32-18-24)19-26(39)34-23-8-7-20-15-21-5-3-12-33-27(21)35-25(38)17-22(20)16-23/h3,5,7-8,12,16,24,32H,4,6,9-11,13-15,17-19H2,1-2H3,(H,31,41)(H,34,39)(H,33,35,38)/t24-/m0/s1
InChIKeyPDTANKKHNWXZAY-DEOSSOPVSA-N
MW561.69 g/mol
LogP2.13
Rot. Bonds5

About 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide

1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide (PubChem CID 166955811) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide
PubChem CID166955811
Molecular FormulaC30H39N7O4
Molecular Weight561.69 g/mol
Exact Mass561.31
IUPAC Name1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide
SMILESCNC(=O)N1CCC(C)(C(=O)N(CC(=O)Nc2ccc3c(c2)CC(=O)Nc2ncccc2C3)[C@H]2CCCNC2)CC1
InChIInChI=1S/C30H39N7O4/c1-30(9-13-36(14-10-30)29(41)31-2)28(40)37(24-6-4-11-32-18-24)19-26(39)34-23-8-7-20-15-21-5-3-12-33-27(21)35-25(38)17-22(20)16-23/h3,5,7-8,12,16,24,32H,4,6,9-11,13-15,17-19H2,1-2H3,(H,31,41)(H,34,39)(H,33,35,38)/t24-/m0/s1
InChIKeyPDTANKKHNWXZAY-DEOSSOPVSA-N
XLogP2.13
TPSA135.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide (CID 166955811) is 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide is CNC(=O)N1CCC(C)(C(=O)N(CC(=O)Nc2ccc3c(c2)CC(=O)Nc2ncccc2C3)[C@H]2CCCNC2)CC1.
What is the InChIKey of 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide?
The InChIKey is PDTANKKHNWXZAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-30(9-13-36(14-10-30)29(41)31-2)28(40)37(24-6-4-11-32-18-24)19-26(39)34-23-8-7-20-15-21-5-3-12-33-27(21)35-25(38)17-22(20)16-23/h3,5,7-8,12,16,24,32H,4,6,9-11,13-15,17-19H2,1-2H3,(H,31,41)(H,34,39)(H,33,35,38)/t24-/m0/s1.
What are the key properties of 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide?
1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide has a molecular weight of 561.69 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-dimethyl-4-N-[2-oxo-2-[(11-oxo-10,12-dihydro-5H-pyrido[2,3-d][3]benzazocin-8-yl)amino]ethyl]-4-N-[(3S)-piperidin-3-yl]piperidine-1,4-dicarboxamide is sourced from PubChem (CID 166955811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).