(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide

C26H37N9O3 — CID 10839780

IUPAC(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
SMILESC[C@@H]1Nc2nc(nc(N3CCCCC3)n2)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C26H37N9O3/c1-17-22(37)31-20(16-18-10-4-2-5-11-18)23(38)30-19(21(27)36)12-6-7-13-28-24-32-25(29-17)34-26(33-24)35-14-8-3-9-15-35/h2,4-5,10-11,17,19-20H,3,6-9,12-16H2,1H3,(H2,27,36)(H,30,38)(H,31,37)(H2,28,29,32,33,34)/t17-,19+,20-/m0/s1
InChIKeyBWHWBFKPWDEZKY-SXLOBPIMSA-N
MW523.64 g/mol
LogP0.96
Rot. Bonds4

About (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide

(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide (PubChem CID 10839780) has the molecular formula C26H37N9O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
PubChem CID10839780
Molecular FormulaC26H37N9O3
Molecular Weight523.64 g/mol
Exact Mass523.30
IUPAC Name(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
SMILESC[C@@H]1Nc2nc(nc(N3CCCCC3)n2)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C26H37N9O3/c1-17-22(37)31-20(16-18-10-4-2-5-11-18)23(38)30-19(21(27)36)12-6-7-13-28-24-32-25(29-17)34-26(33-24)35-14-8-3-9-15-35/h2,4-5,10-11,17,19-20H,3,6-9,12-16H2,1H3,(H2,27,36)(H,30,38)(H,31,37)(H2,28,29,32,33,34)/t17-,19+,20-/m0/s1
InChIKeyBWHWBFKPWDEZKY-SXLOBPIMSA-N
XLogP0.96
TPSA167.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide with MolForge

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Related Compounds

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CID 10527981
(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
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(3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
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CID 56593379
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trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
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CID 135096211

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?
The IUPAC name of (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide (CID 10839780) is (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide.
What is the SMILES notation for (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?
The canonical SMILES for (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide is C[C@@H]1Nc2nc(nc(N3CCCCC3)n2)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?
The InChIKey is BWHWBFKPWDEZKY-SXLOBPIMSA-N. The full InChI is InChI=1S/C26H37N9O3/c1-17-22(37)31-20(16-18-10-4-2-5-11-18)23(38)30-19(21(27)36)12-6-7-13-28-24-32-25(29-17)34-26(33-24)35-14-8-3-9-15-35/h2,4-5,10-11,17,19-20H,3,6-9,12-16H2,1H3,(H2,27,36)(H,30,38)(H,31,37)(H2,28,29,32,33,34)/t17-,19+,20-/m0/s1.
What are the key properties of (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?
(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide is sourced from PubChem (CID 10839780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).