(1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one

C25H31N3O5 — CID 71653484

IUPAC(1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CN)N3C(=O)[C@H](C2)N1C
InChIInChI=1S/C25H31N3O5/c1-27-18-7-14-9-21(31-3)23(33-5)11-16(14)24(27)17-6-13-8-20(30-2)22(32-4)10-15(13)19(12-26)28(17)25(18)29/h8-11,17-19,24H,6-7,12,26H2,1-5H3/t17-,18-,19-,24+/m0/s1
InChIKeyJSTWPSLKUURUMN-GSRZOBFVSA-N
MW453.54 g/mol
LogP2.09
Rot. Bonds5

About (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one

(1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one (PubChem CID 71653484) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one.

Molecular Properties

Compound Name(1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one
PubChem CID71653484
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CN)N3C(=O)[C@H](C2)N1C
InChIInChI=1S/C25H31N3O5/c1-27-18-7-14-9-21(31-3)23(33-5)11-16(14)24(27)17-6-13-8-20(30-2)22(32-4)10-15(13)19(12-26)28(17)25(18)29/h8-11,17-19,24H,6-7,12,26H2,1-5H3/t17-,18-,19-,24+/m0/s1
InChIKeyJSTWPSLKUURUMN-GSRZOBFVSA-N
XLogP2.09
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one?
The IUPAC name of (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one (CID 71653484) is (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one.
What is the SMILES notation for (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one?
The canonical SMILES for (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one is COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CN)N3C(=O)[C@H](C2)N1C.
What is the InChIKey of (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one?
The InChIKey is JSTWPSLKUURUMN-GSRZOBFVSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-27-18-7-14-9-21(31-3)23(33-5)11-16(14)24(27)17-6-13-8-20(30-2)22(32-4)10-15(13)19(12-26)28(17)25(18)29/h8-11,17-19,24H,6-7,12,26H2,1-5H3/t17-,18-,19-,24+/m0/s1.
What are the key properties of (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one?
(1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one has a molecular weight of 453.54 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10R,13S)-10-(aminomethyl)-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-12-one is sourced from PubChem (CID 71653484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).