(2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C27H21N3O4 — CID 40825315

IUPAC(2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C27H21N3O4/c31-26(28-13-15-9-10-22-23(11-15)34-14-33-22)21-12-19-16-5-3-4-8-20(16)29-24(19)25-17-6-1-2-7-18(17)27(32)30(21)25/h1-11,21,25,29H,12-14H2,(H,28,31)/t21-,25-/m0/s1
InChIKeySUHGKOAJSWFQHX-OFVILXPXSA-N
MW451.48 g/mol
LogP3.68
Rot. Bonds3

About (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 40825315) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

Compound Name(2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
PubChem CID40825315
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name(2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C27H21N3O4/c31-26(28-13-15-9-10-22-23(11-15)34-14-33-22)21-12-19-16-5-3-4-8-20(16)29-24(19)25-17-6-1-2-7-18(17)27(32)30(21)25/h1-11,21,25,29H,12-14H2,(H,28,31)/t21-,25-/m0/s1
InChIKeySUHGKOAJSWFQHX-OFVILXPXSA-N
XLogP3.68
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4838975
(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094983
9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid
CID 3602824
(2S,11S)-9-oxo-N-(3-propan-2-yloxypropyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7095320
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41285075
(2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 95373689
(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094431
(2R,11R)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 124648250
(2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 124861707
(2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40826267
(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 92508457
(2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 40825352

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The IUPAC name of (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 40825315) is (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.
What is the SMILES notation for (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The canonical SMILES for (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21.
What is the InChIKey of (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The InChIKey is SUHGKOAJSWFQHX-OFVILXPXSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-26(28-13-15-9-10-22-23(11-15)34-14-33-22)21-12-19-16-5-3-4-8-20(16)29-24(19)25-17-6-1-2-7-18(17)27(32)30(21)25/h1-11,21,25,29H,12-14H2,(H,28,31)/t21-,25-/m0/s1.
What are the key properties of (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
(2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 40825315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).