(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide

C32H37N3O4 — CID 71659114

IUPAC(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C32H37N3O4/c36-23-11-10-21-16-24-32-13-12-31(38,27(35(32)18-20-8-9-20)28(37)33-22-4-2-1-3-5-22)29-30(32,25(21)26(23)39-29)14-15-34(24)17-19-6-7-19/h1-5,10-11,19-20,24,27,29,36,38H,6-9,12-18H2,(H,33,37)/t24-,27+,29-,30+,31-,32-/m1/s1
InChIKeyGPOSGNHLAGTWFO-KLOBKYGRSA-N
MW527.67 g/mol
LogP3.43
Rot. Bonds6

About (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide

(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide (PubChem CID 71659114) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide.

Molecular Properties

Compound Name(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
PubChem CID71659114
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C32H37N3O4/c36-23-11-10-21-16-24-32-13-12-31(38,27(35(32)18-20-8-9-20)28(37)33-22-4-2-1-3-5-22)29-30(32,25(21)26(23)39-29)14-15-34(24)17-19-6-7-19/h1-5,10-11,19-20,24,27,29,36,38H,6-9,12-18H2,(H,33,37)/t24-,27+,29-,30+,31-,32-/m1/s1
InChIKeyGPOSGNHLAGTWFO-KLOBKYGRSA-N
XLogP3.43
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide with MolForge

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Related Compounds

(1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride
CID 73347398
2-[(1S,2R,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide
CID 71659501
N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide
CID 73347397
N-[(1S,2S,6R,14R,15S,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3-phenylpropanamide
CID 59939625
(4aS,7R,7aR,12bS)-7-anilino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10047639
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91512718
(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
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 69278177
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(4R,4aS,7aR,12bS)-N-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91346215
(1R,2S,6S,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
CID 59939591
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The IUPAC name of (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide (CID 71659114) is (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide.
What is the SMILES notation for (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The canonical SMILES for (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide is O=C(Nc1ccccc1)[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5.
What is the InChIKey of (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The InChIKey is GPOSGNHLAGTWFO-KLOBKYGRSA-N. The full InChI is InChI=1S/C32H37N3O4/c36-23-11-10-21-16-24-32-13-12-31(38,27(35(32)18-20-8-9-20)28(37)33-22-4-2-1-3-5-22)29-30(32,25(21)26(23)39-29)14-15-34(24)17-19-6-7-19/h1-5,10-11,19-20,24,27,29,36,38H,6-9,12-18H2,(H,33,37)/t24-,27+,29-,30+,31-,32-/m1/s1.
What are the key properties of (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide is sourced from PubChem (CID 71659114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).