(1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

C28H34N2O3 — CID 59918100

IUPAC(1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILESCOc1ccc2c(c1)C(CC=C(C)C)C1=C2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C
InChIInChI=1S/C28H34N2O3/c1-16(2)8-10-20-21-14-18(33-5)9-11-19(21)22-15-25-27(31)29-12-6-7-23(29)28(32)30(25)24(26(20)22)13-17(3)4/h8-9,11,13-14,20,23-25H,6-7,10,12,15H2,1-5H3/t20?,23-,24-,25-/m0/s1
InChIKeyBGUPBPGFBKMXBC-FQNOENOBSA-N
MW446.59 g/mol
LogP4.84
Rot. Bonds4

About (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

(1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione (PubChem CID 59918100) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione.

Molecular Properties

Compound Name(1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
PubChem CID59918100
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILESCOc1ccc2c(c1)C(CC=C(C)C)C1=C2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C
InChIInChI=1S/C28H34N2O3/c1-16(2)8-10-20-21-14-18(33-5)9-11-19(21)22-15-25-27(31)29-12-6-7-23(29)28(32)30(25)24(26(20)22)13-17(3)4/h8-9,11,13-14,20,23-25H,6-7,10,12,15H2,1-5H3/t20?,23-,24-,25-/m0/s1
InChIKeyBGUPBPGFBKMXBC-FQNOENOBSA-N
XLogP4.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione with MolForge

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Related Compounds

(1S,12S,15S)-7-(hydroxymethyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
CID 164840762
(1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
CID 59045426
sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
CID 160944707
(5S,6S)-6'-methoxy-6-[(Z)-prop-1-enyl]spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione
CID 139235618
(5R,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-1H-indole]-2,2',8-trione
CID 139235739
(5S,6S,9S)-6'-methoxy-1'-methyl-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-indole]-2,2',8-trione
CID 46885578
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate
CID 134948193
(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126461245
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one
CID 67909489

Frequently Asked Questions

What is the IUPAC name of (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The IUPAC name of (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione (CID 59918100) is (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione.
What is the SMILES notation for (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The canonical SMILES for (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione is COc1ccc2c(c1)C(CC=C(C)C)C1=C2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C.
What is the InChIKey of (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The InChIKey is BGUPBPGFBKMXBC-FQNOENOBSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-16(2)8-10-20-21-14-18(33-5)9-11-19(21)22-15-25-27(31)29-12-6-7-23(29)28(32)30(25)24(26(20)22)13-17(3)4/h8-9,11,13-14,20,23-25H,6-7,10,12,15H2,1-5H3/t20?,23-,24-,25-/m0/s1.
What are the key properties of (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
(1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione has a molecular weight of 446.59 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,15S)-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-13,19-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione is sourced from PubChem (CID 59918100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).