(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

C27H28N2O4 — CID 142536979

IUPAC(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
SMILESCN(Cc1ccccc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN[C@@H]3C5
InChIInChI=1S/C27H28N2O4/c1-29(15-16-5-3-2-4-6-16)23(31)18-14-25-9-10-27(18,32)24-26(25)11-12-28-20(25)13-17-7-8-19(30)22(33-24)21(17)26/h2-8,14,20,24,28,30,32H,9-13,15H2,1H3/t20-,24-,25-,26+,27-/m1/s1
InChIKeyDPOJGQVBETYRGX-XJVFGQNOSA-N
MW444.53 g/mol
LogP2.42
Rot. Bonds3

About (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

(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 (PubChem CID 142536979) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142536979
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(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
SMILESCN(Cc1ccccc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN[C@@H]3C5
InChIInChI=1S/C27H28N2O4/c1-29(15-16-5-3-2-4-6-16)23(31)18-14-25-9-10-27(18,32)24-26(25)11-12-28-20(25)13-17-7-8-19(30)22(33-24)21(17)26/h2-8,14,20,24,28,30,32H,9-13,15H2,1H3/t20-,24-,25-,26+,27-/m1/s1
InChIKeyDPOJGQVBETYRGX-XJVFGQNOSA-N
XLogP2.42
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-5-(3-methylbutyl)-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 142537133
(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
(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
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
(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
(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol
CID 73351378
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
CID 162295282
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(2-phenylethyl)-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 59939577
2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane
CID 155718176

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(Cc1ccccc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN[C@@H]3C5.
What is the InChIKey of (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?
The InChIKey is DPOJGQVBETYRGX-XJVFGQNOSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-29(15-16-5-3-2-4-6-16)23(31)18-14-25-9-10-27(18,32)24-26(25)11-12-28-20(25)13-17-7-8-19(30)22(33-24)21(17)26/h2-8,14,20,24,28,30,32H,9-13,15H2,1H3/t20-,24-,25-,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.53 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142536979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).