(1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene

C30H36N2O — CID 11532271

IUPAC(1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene
SMILESCC(C)Cn1cc2c(n1)[C@@]1(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C2
InChIInChI=1S/C30H36N2O/c1-20(2)17-32-18-23-16-28-27-11-9-22-15-24(33-19-21-7-5-4-6-8-21)10-12-25(22)26(27)13-14-30(28,3)29(23)31-32/h4-8,10,12,15,18,20,26-28H,9,11,13-14,16-17,19H2,1-3H3/t26-,27-,28+,30+/m1/s1
InChIKeyMFWSTIMGPFVGGM-LWFIHPCQSA-N
MW440.63 g/mol
LogP6.69
Rot. Bonds5

About (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene

(1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene (PubChem CID 11532271) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene.

Molecular Properties

Compound Name(1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene
PubChem CID11532271
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name(1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene
SMILESCC(C)Cn1cc2c(n1)[C@@]1(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C2
InChIInChI=1S/C30H36N2O/c1-20(2)17-32-18-23-16-28-27-11-9-22-15-24(33-19-21-7-5-4-6-8-21)10-12-25(22)26(27)13-14-30(28,3)29(23)31-32/h4-8,10,12,15,18,20,26-28H,9,11,13-14,16-17,19H2,1-3H3/t26-,27-,28+,30+/m1/s1
InChIKeyMFWSTIMGPFVGGM-LWFIHPCQSA-N
XLogP6.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene with MolForge

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Related Compounds

1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
CID 58622091
(8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 102575568
(8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524903
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 122222087
(8R,9S,13S,14S)-13-methyl-2-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23636241
(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66624320

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene?
The IUPAC name of (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene (CID 11532271) is (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene.
What is the SMILES notation for (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene?
The canonical SMILES for (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene is CC(C)Cn1cc2c(n1)[C@@]1(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C2.
What is the InChIKey of (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene?
The InChIKey is MFWSTIMGPFVGGM-LWFIHPCQSA-N. The full InChI is InChI=1S/C30H36N2O/c1-20(2)17-32-18-23-16-28-27-11-9-22-15-24(33-19-21-7-5-4-6-8-21)10-12-25(22)26(27)13-14-30(28,3)29(23)31-32/h4-8,10,12,15,18,20,26-28H,9,11,13-14,16-17,19H2,1-3H3/t26-,27-,28+,30+/m1/s1.
What are the key properties of (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene?
(1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene has a molecular weight of 440.63 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,12S)-9-methyl-6-(2-methylpropyl)-16-phenylmethoxy-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaene is sourced from PubChem (CID 11532271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).