N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide

C31H38N4O4 — CID 89432724

IUPACN-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide
SMILESCOc1c(C)cc2c(c1C)[C@@H]1[C@@H]3CC4=C(C(=O)C(C)=C(C)C4=O)[C@H](CNC(=O)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C31H38N4O4/c1-14(2)31(38)33-13-24-26-20(28(36)16(4)17(5)29(26)37)11-22-27-25-18(6)30(39-8)15(3)9-19(25)10-21(34(27)7)23(12-32)35(22)24/h9,14,21-24,27H,10-11,13H2,1-8H3,(H,33,38)/t21-,22-,23-,24-,27-/m0/s1
InChIKeyOJBUXQCSEKJVGJ-MEJRXMRQSA-N
MW530.67 g/mol
LogP3.12
Rot. Bonds4

About N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide

N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide (PubChem CID 89432724) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide
PubChem CID89432724
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC NameN-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide
SMILESCOc1c(C)cc2c(c1C)[C@@H]1[C@@H]3CC4=C(C(=O)C(C)=C(C)C4=O)[C@H](CNC(=O)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C31H38N4O4/c1-14(2)31(38)33-13-24-26-20(28(36)16(4)17(5)29(26)37)11-22-27-25-18(6)30(39-8)15(3)9-19(25)10-21(34(27)7)23(12-32)35(22)24/h9,14,21-24,27H,10-11,13H2,1-8H3,(H,33,38)/t21-,22-,23-,24-,27-/m0/s1
InChIKeyOJBUXQCSEKJVGJ-MEJRXMRQSA-N
XLogP3.12
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide (CID 89432724) is N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide is COc1c(C)cc2c(c1C)[C@@H]1[C@@H]3CC4=C(C(=O)C(C)=C(C)C4=O)[C@H](CNC(=O)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide?
The InChIKey is OJBUXQCSEKJVGJ-MEJRXMRQSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-14(2)31(38)33-13-24-26-20(28(36)16(4)17(5)29(26)37)11-22-27-25-18(6)30(39-8)15(3)9-19(25)10-21(34(27)7)23(12-32)35(22)24/h9,14,21-24,27H,10-11,13H2,1-8H3,(H,33,38)/t21-,22-,23-,24-,27-/m0/s1.
What are the key properties of N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide?
N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide has a molecular weight of 530.67 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,10R,12R,13S)-12-cyano-18-methoxy-6,7,17,19,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 89432724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).