N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine

C28H30N2O2 — CID 160642687

IUPACN-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine
SMILESC[C@]12CC=C3C=C4CCC(=NO)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H30N2O2/c1-26-10-8-22-15-21-4-5-23(30-31)16-27(21)11-12-28(22,32-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,31H,4-7,10-12,16H2,1H3/t24-,25-,26-,27-,28?/m1/s1
InChIKeyWAROQGNDSLFYQB-OYDXEKDZSA-N
MW426.56 g/mol
LogP6.31
Rot. Bonds1

About N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine

N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine (PubChem CID 160642687) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine
PubChem CID160642687
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC NameN-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine
SMILESC[C@]12CC=C3C=C4CCC(=NO)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H30N2O2/c1-26-10-8-22-15-21-4-5-23(30-31)16-27(21)11-12-28(22,32-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,31H,4-7,10-12,16H2,1H3/t24-,25-,26-,27-,28?/m1/s1
InChIKeyWAROQGNDSLFYQB-OYDXEKDZSA-N
XLogP6.31
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine with MolForge

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Related Compounds

Cortistatin K
CID 16736905
Cortistatin L
CID 16736906
Cortistatin J
CID 16737543
(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[4-(3-methylpyridin-4-yl)butan-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
CID 44437250
(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
CID 44437245
(3R,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,8,9,10,11a,11b-octahydroindeno[4,5-b]chromen-7-one
CID 68006610
(3S,8S,9S,10R,13S,14S,17S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145952093
(3S,8S,9S,10R,13S,14S,17S)-17-isoquinolin-6-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145956330
Cortistatin G
CID 72710752
Cortistatin H
CID 72710753
(1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine
CID 171343080
(3S,3aS,9S,10aR,12aS,12bR)-9-(Dimethylamino)-3-(isoquinolin-7-yl)-3a-methyl-1,2,3,3a,4,9,10,11,12,12b-decahydro-10a,12a-epoxybenzo[4,5]cyclohepta[1,2-e]inden-3-ol
CID 46238491

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine?
The IUPAC name of N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine (CID 160642687) is N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine.
What is the SMILES notation for N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine?
The canonical SMILES for N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine is C[C@]12CC=C3C=C4CCC(=NO)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine?
The InChIKey is WAROQGNDSLFYQB-OYDXEKDZSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-26-10-8-22-15-21-4-5-23(30-31)16-27(21)11-12-28(22,32-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,31H,4-7,10-12,16H2,1H3/t24-,25-,26-,27-,28?/m1/s1.
What are the key properties of N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine?
N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine has a molecular weight of 426.56 g/mol, XLogP of 6.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine is sourced from PubChem (CID 160642687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).