1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one

C36H42N2O4 — CID 25056994

IUPAC1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one
SMILESCOc1ccc2c3c1OC1c4c(cc(CCC(=O)CCc5ccccc5)n4C)C[C@@]4(OC)[C@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C36H42N2O4/c1-37-27(13-15-28(39)14-11-23-7-5-4-6-8-23)19-26-21-36(41-3)30-20-25-12-16-29(40-2)33-31(25)35(36,34(42-33)32(26)37)17-18-38(30)22-24-9-10-24/h4-8,12,16,19,24,30,34H,9-11,13-15,17-18,20-22H2,1-3H3/t30-,34?,35-,36+/m0/s1
InChIKeyNXMFJCQYHZCROU-XLWQAOAMSA-N
MW566.74 g/mol
LogP5.52
Rot. Bonds10

About 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one

1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one (PubChem CID 25056994) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one.

Molecular Properties

Compound Name1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one
PubChem CID25056994
Molecular FormulaC36H42N2O4
Molecular Weight566.74 g/mol
Exact Mass566.31
IUPAC Name1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one
SMILESCOc1ccc2c3c1OC1c4c(cc(CCC(=O)CCc5ccccc5)n4C)C[C@@]4(OC)[C@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C36H42N2O4/c1-37-27(13-15-28(39)14-11-23-7-5-4-6-8-23)19-26-21-36(41-3)30-20-25-12-16-29(40-2)33-31(25)35(36,34(42-33)32(26)37)17-18-38(30)22-24-9-10-24/h4-8,12,16,19,24,30,34H,9-11,13-15,17-18,20-22H2,1-3H3/t30-,34?,35-,36+/m0/s1
InChIKeyNXMFJCQYHZCROU-XLWQAOAMSA-N
XLogP5.52
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one with MolForge

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Related Compounds

1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one
CID 42608549
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68540912
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2-methoxy-11-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 15977040
(E)-1-[(1S,2S,9R,17S)-12-hydroxy-2-methoxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one
CID 25056220
benzyl (1S,2R,6R,14R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13,16-dioxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-17-carboxylate
CID 59808623
N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide
CID 91225552
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257431
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-(2-phenylethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 140868424
(1S,2S,13R,21R)-2-methoxy-11-methyl-22-(2-phenylethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 11584556
[(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate
CID 134502092
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-16-methoxy-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 42608514
(1S,2S,14R,22R)-23-(cyclopropylmethyl)-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 163863722

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one?
The IUPAC name of 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one (CID 25056994) is 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one.
What is the SMILES notation for 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one?
The canonical SMILES for 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one is COc1ccc2c3c1OC1c4c(cc(CCC(=O)CCc5ccccc5)n4C)C[C@@]4(OC)[C@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one?
The InChIKey is NXMFJCQYHZCROU-XLWQAOAMSA-N. The full InChI is InChI=1S/C36H42N2O4/c1-37-27(13-15-28(39)14-11-23-7-5-4-6-8-23)19-26-21-36(41-3)30-20-25-12-16-29(40-2)33-31(25)35(36,34(42-33)32(26)37)17-18-38(30)22-24-9-10-24/h4-8,12,16,19,24,30,34H,9-11,13-15,17-18,20-22H2,1-3H3/t30-,34?,35-,36+/m0/s1.
What are the key properties of 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one?
1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one has a molecular weight of 566.74 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dimethoxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one is sourced from PubChem (CID 25056994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).