(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide

C30H33N3O4 — CID 142536965

IUPAC(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
SMILESCN(Cc1cccnc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C30H33N3O4/c1-32(16-19-3-2-11-31-15-19)26(35)21-14-28-8-9-30(21,36)27-29(28)10-12-33(17-18-4-5-18)23(28)13-20-6-7-22(34)25(37-27)24(20)29/h2-3,6-7,11,14-15,18,23,27,34,36H,4-5,8-10,12-13,16-17H2,1H3/t23-,27-,28-,29+,30-/m1/s1
InChIKeyHRUAAFXFVOLRBR-FCFRBTPCSA-N
MW499.61 g/mol
LogP2.94
Rot. Bonds5

About (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide

(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide (PubChem CID 142536965) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
PubChem CID142536965
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
SMILESCN(Cc1cccnc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C30H33N3O4/c1-32(16-19-3-2-11-31-15-19)26(35)21-14-28-8-9-30(21,36)27-29(28)10-12-33(17-18-4-5-18)23(28)13-20-6-7-22(34)25(37-27)24(20)29/h2-3,6-7,11,14-15,18,23,27,34,36H,4-5,8-10,12-13,16-17H2,1H3/t23-,27-,28-,29+,30-/m1/s1
InChIKeyHRUAAFXFVOLRBR-FCFRBTPCSA-N
XLogP2.94
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-N-methyl-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 142537132
(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-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 142537077
(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-N-methyl-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 142536979
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-pyridin-3-ylacetamide
CID 91538268
pyridin-3-ylmethyl N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylcarbamate
CID 90947505
(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
1-[(1R,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl]ethanone
CID 166880716
(1S,2S,6R,14R,15R)-N-benzyl-11-[tert-butyl(diphenyl)silyl]oxy-15-hydroxy-N-methyl-5-[[1-(oxan-2-yloxymethyl)cyclopropyl]methyl]-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 142537121
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxylic acid;hydrochloride
CID 159227860
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
(4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 118203288
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?
The IUPAC name of (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-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 142536965) is (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide.
What is the SMILES notation for (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?
The canonical SMILES for (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide is CN(Cc1cccnc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5.
What is the InChIKey of (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?
The InChIKey is HRUAAFXFVOLRBR-FCFRBTPCSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-32(16-19-3-2-11-31-15-19)26(35)21-14-28-8-9-30(21,36)27-29(28)10-12-33(17-18-4-5-18)23(28)13-20-6-7-22(34)25(37-27)24(20)29/h2-3,6-7,11,14-15,18,23,27,34,36H,4-5,8-10,12-13,16-17H2,1H3/t23-,27-,28-,29+,30-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide is sourced from PubChem (CID 142536965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).