(3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide

C26H30N4O — CID 134133599

IUPAC(3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide
SMILESCc1ccc2c(n1)N(Cc1ccccc1)C[C@@H](C)N(C(=O)NCc1ccccc1)[C@H]2C
InChIInChI=1S/C26H30N4O/c1-19-14-15-24-21(3)30(26(31)27-16-22-10-6-4-7-11-22)20(2)17-29(25(24)28-19)18-23-12-8-5-9-13-23/h4-15,20-21H,16-18H2,1-3H3,(H,27,31)/t20-,21+/m1/s1
InChIKeyQSHWTNUNZINWPC-RTWAWAEBSA-N
MW414.55 g/mol
LogP5.07
Rot. Bonds4

About (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide

(3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide (PubChem CID 134133599) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide
PubChem CID134133599
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide
SMILESCc1ccc2c(n1)N(Cc1ccccc1)C[C@@H](C)N(C(=O)NCc1ccccc1)[C@H]2C
InChIInChI=1S/C26H30N4O/c1-19-14-15-24-21(3)30(26(31)27-16-22-10-6-4-7-11-22)20(2)17-29(25(24)28-19)18-23-12-8-5-9-13-23/h4-15,20-21H,16-18H2,1-3H3,(H,27,31)/t20-,21+/m1/s1
InChIKeyQSHWTNUNZINWPC-RTWAWAEBSA-N
XLogP5.07
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide?
The IUPAC name of (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide (CID 134133599) is (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide is Cc1ccc2c(n1)N(Cc1ccccc1)C[C@@H](C)N(C(=O)NCc1ccccc1)[C@H]2C.
What is the InChIKey of (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide?
The InChIKey is QSHWTNUNZINWPC-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H30N4O/c1-19-14-15-24-21(3)30(26(31)27-16-22-10-6-4-7-11-22)20(2)17-29(25(24)28-19)18-23-12-8-5-9-13-23/h4-15,20-21H,16-18H2,1-3H3,(H,27,31)/t20-,21+/m1/s1.
What are the key properties of (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide?
(3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N,1-dibenzyl-3,5,8-trimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide is sourced from PubChem (CID 134133599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).