(1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide

C31H37N3O — CID 15977520

IUPAC(1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2)C(C)C)[nH]c2c1C[C@H]1[C@@H]3Cc4ccccc4[C@]1(CCN3C)C2
InChIInChI=1S/C31H37N3O/c1-20(2)34(19-22-10-6-5-7-11-22)30(35)29-21(3)24-17-26-28-16-23-12-8-9-13-25(23)31(26,14-15-33(28)4)18-27(24)32-29/h5-13,20,26,28,32H,14-19H2,1-4H3/t26-,28-,31-/m0/s1
InChIKeyKJUGFVQGTPIHOP-ZBQRRTSWSA-N
MW467.66 g/mol
LogP5.29
Rot. Bonds4

About (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide

(1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide (PubChem CID 15977520) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide.

Molecular Properties

Compound Name(1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide
PubChem CID15977520
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name(1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2)C(C)C)[nH]c2c1C[C@H]1[C@@H]3Cc4ccccc4[C@]1(CCN3C)C2
InChIInChI=1S/C31H37N3O/c1-20(2)34(19-22-10-6-5-7-11-22)30(35)29-21(3)24-17-26-28-16-23-12-8-9-13-25(23)31(26,14-15-33(28)4)18-27(24)32-29/h5-13,20,26,28,32H,14-19H2,1-4H3/t26-,28-,31-/m0/s1
InChIKeyKJUGFVQGTPIHOP-ZBQRRTSWSA-N
XLogP5.29
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide?
The IUPAC name of (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide (CID 15977520) is (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide.
What is the SMILES notation for (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide?
The canonical SMILES for (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide is Cc1c(C(=O)N(Cc2ccccc2)C(C)C)[nH]c2c1C[C@H]1[C@@H]3Cc4ccccc4[C@]1(CCN3C)C2.
What is the InChIKey of (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide?
The InChIKey is KJUGFVQGTPIHOP-ZBQRRTSWSA-N. The full InChI is InChI=1S/C31H37N3O/c1-20(2)34(19-22-10-6-5-7-11-22)30(35)29-21(3)24-17-26-28-16-23-12-8-9-13-25(23)31(26,14-15-33(28)4)18-27(24)32-29/h5-13,20,26,28,32H,14-19H2,1-4H3/t26-,28-,31-/m0/s1.
What are the key properties of (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide?
(1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-N-benzyl-6,20-dimethyl-N-propan-2-yl-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12,14,16-pentaene-5-carboxamide is sourced from PubChem (CID 15977520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).