(2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide

C30H34N2O3 — CID 90384693

IUPAC(2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CC23CC[C@]1(O)C1Oc4cccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C30H34N2O3/c33-26(31-17-19-5-2-1-3-6-19)22-16-28-11-12-30(22,34)27-29(28)13-14-32(18-20-9-10-20)24(28)15-21-7-4-8-23(35-27)25(21)29/h1-8,20,22,24,27,34H,9-18H2,(H,31,33)/t22-,24-,27?,28?,29+,30-/m1/s1
InChIKeyZODDMMKOJABHHI-IKDYZFJRSA-N
MW470.61 g/mol
LogP3.57
Rot. Bonds5

About (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide

(2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide (PubChem CID 90384693) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide.

Molecular Properties

Compound Name(2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
PubChem CID90384693
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CC23CC[C@]1(O)C1Oc4cccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C30H34N2O3/c33-26(31-17-19-5-2-1-3-6-19)22-16-28-11-12-30(22,34)27-29(28)13-14-32(18-20-9-10-20)24(28)15-21-7-4-8-23(35-27)25(21)29/h1-8,20,22,24,27,34H,9-18H2,(H,31,33)/t22-,24-,27?,28?,29+,30-/m1/s1
InChIKeyZODDMMKOJABHHI-IKDYZFJRSA-N
XLogP3.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384805
(1R,2S,6R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384803
(1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 153347714
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,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
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 170963480
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70222039
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922
(2S)-2-amino-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-phenylpropanamide
CID 78425827
(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

Frequently Asked Questions

What is the IUPAC name of (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The IUPAC name of (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide (CID 90384693) is (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[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 (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The canonical SMILES for (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide is O=C(NCc1ccccc1)[C@H]1CC23CC[C@]1(O)C1Oc4cccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5.
What is the InChIKey of (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The InChIKey is ZODDMMKOJABHHI-IKDYZFJRSA-N. The full InChI is InChI=1S/C30H34N2O3/c33-26(31-17-19-5-2-1-3-6-19)22-16-28-11-12-30(22,34)27-29(28)13-14-32(18-20-9-10-20)24(28)15-21-7-4-8-23(35-27)25(21)29/h1-8,20,22,24,27,34H,9-18H2,(H,31,33)/t22-,24-,27?,28?,29+,30-/m1/s1.
What are the key properties of (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
(2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide has a molecular weight of 470.61 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide is sourced from PubChem (CID 90384693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).