(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol

C30H29ClN2O3 — CID 71457288

IUPAC(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
SMILESCO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C30H29ClN2O3/c1-35-30-14-20-12-21(18-4-7-22(31)8-5-18)15-32-26(20)28-29(30)10-11-33(16-17-2-3-17)24(30)13-19-6-9-23(34)27(36-28)25(19)29/h4-9,12,15,17,24,28,34H,2-3,10-11,13-14,16H2,1H3/t24-,28+,29+,30-/m1/s1
InChIKeyXSKVQIBZHKGXKX-QVDUQQMDSA-N
MW501.03 g/mol
LogP5.46
Rot. Bonds4

About (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol

(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol (PubChem CID 71457288) has the molecular formula C30H29ClN2O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol.

Molecular Properties

Compound Name(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
PubChem CID71457288
Molecular FormulaC30H29ClN2O3
Molecular Weight501.03 g/mol
Exact Mass500.19
IUPAC Name(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
SMILESCO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C30H29ClN2O3/c1-35-30-14-20-12-21(18-4-7-22(31)8-5-18)15-32-26(20)28-29(30)10-11-33(16-17-2-3-17)24(30)13-19-6-9-23(34)27(36-28)25(19)29/h4-9,12,15,17,24,28,34H,2-3,10-11,13-14,16H2,1H3/t24-,28+,29+,30-/m1/s1
InChIKeyXSKVQIBZHKGXKX-QVDUQQMDSA-N
XLogP5.46
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol with MolForge

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Related Compounds

(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-methyl-2-(3-phenylpropoxy)-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
CID 71460944
(1S,2S,10R)-6-(4-chlorophenyl)-19-methyl-2-(3-phenylpropoxy)-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
CID 71495351
(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
(4R,4aS,12bS)-4a-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539274
(1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene
CID 71503641
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10362538
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68867403
(2S)-2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid
CID 69122278
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(4aS)-3-(cyclopropylmethyl)-4a-methoxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 159037230
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
2-[[(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]acetic acid
CID 69030456

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol?
The IUPAC name of (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol (CID 71457288) is (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol.
What is the SMILES notation for (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol?
The canonical SMILES for (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol is CO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol?
The InChIKey is XSKVQIBZHKGXKX-QVDUQQMDSA-N. The full InChI is InChI=1S/C30H29ClN2O3/c1-35-30-14-20-12-21(18-4-7-22(31)8-5-18)15-32-26(20)28-29(30)10-11-33(16-17-2-3-17)24(30)13-19-6-9-23(34)27(36-28)25(19)29/h4-9,12,15,17,24,28,34H,2-3,10-11,13-14,16H2,1H3/t24-,28+,29+,30-/m1/s1.
What are the key properties of (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol?
(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol has a molecular weight of 501.03 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol is sourced from PubChem (CID 71457288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).