(1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide

C32H37N3O3 — CID 23376881

IUPAC(1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c(C(=O)N(Cc5ccccc5)C(C)C)c(C)c4C[C@H]4[C@H](C2)N(C)CC[C@]314
InChIInChI=1S/C32H37N3O3/c1-18(2)35(17-20-9-7-6-8-10-20)31(36)27-19(3)22-16-23-24-15-21-11-12-25(37-5)29-26(21)32(23,13-14-34(24)4)30(38-29)28(22)33-27/h6-12,18,23-24,30,33H,13-17H2,1-5H3/t23-,24-,30-,32-/m0/s1
InChIKeyRNUHCAOXWHYLQH-PWKLGDSRSA-N
MW511.67 g/mol
LogP5.19
Rot. Bonds5

About (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide

(1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide (PubChem CID 23376881) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide
PubChem CID23376881
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name(1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c(C(=O)N(Cc5ccccc5)C(C)C)c(C)c4C[C@H]4[C@H](C2)N(C)CC[C@]314
InChIInChI=1S/C32H37N3O3/c1-18(2)35(17-20-9-7-6-8-10-20)31(36)27-19(3)22-16-23-24-15-21-11-12-25(37-5)29-26(21)32(23,13-14-34(24)4)30(38-29)28(22)33-27/h6-12,18,23-24,30,33H,13-17H2,1-5H3/t23-,24-,30-,32-/m0/s1
InChIKeyRNUHCAOXWHYLQH-PWKLGDSRSA-N
XLogP5.19
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide?
The IUPAC name of (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide (CID 23376881) is (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide.
What is the SMILES notation for (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide?
The canonical SMILES for (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide is COc1ccc2c3c1O[C@H]1c4[nH]c(C(=O)N(Cc5ccccc5)C(C)C)c(C)c4C[C@H]4[C@H](C2)N(C)CC[C@]314.
What is the InChIKey of (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide?
The InChIKey is RNUHCAOXWHYLQH-PWKLGDSRSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-18(2)35(17-20-9-7-6-8-10-20)31(36)27-19(3)22-16-23-24-15-21-11-12-25(37-5)29-26(21)32(23,13-14-34(24)4)30(38-29)28(22)33-27/h6-12,18,23-24,30,33H,13-17H2,1-5H3/t23-,24-,30-,32-/m0/s1.
What are the key properties of (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide?
(1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,17S)-N-benzyl-12-methoxy-5,18-dimethyl-N-propan-2-yl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-6-carboxamide is sourced from PubChem (CID 23376881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).