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

C31H36N2O — CID 140940995

IUPAC(2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESC[C@]12CC=C3C=C4CC[C@@H](NC5CC5)C[C@]45CCC3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C31H36N2O/c1-29-12-10-24-17-23-4-5-26(33-25-6-7-25)18-30(23)13-14-31(24,34-30)28(29)9-8-27(29)21-3-2-20-11-15-32-19-22(20)16-21/h2-3,10-11,15-17,19,25-28,33H,4-9,12-14,18H2,1H3/t26-,27?,28-,29-,30-,31?/m1/s1
InChIKeyNBZIAIALPZFNTI-XUUWQTKYSA-N
MW452.64 g/mol
LogP6.60
Rot. Bonds3

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

(2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 140940995) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

Compound Name(2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
PubChem CID140940995
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name(2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESC[C@]12CC=C3C=C4CC[C@@H](NC5CC5)C[C@]45CCC3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C31H36N2O/c1-29-12-10-24-17-23-4-5-26(33-25-6-7-25)18-30(23)13-14-31(24,34-30)28(29)9-8-27(29)21-3-2-20-11-15-32-19-22(20)16-21/h2-3,10-11,15-17,19,25-28,33H,4-9,12-14,18H2,1H3/t26-,27?,28-,29-,30-,31?/m1/s1
InChIKeyNBZIAIALPZFNTI-XUUWQTKYSA-N
XLogP6.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide
CID 158174893
(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202728
7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 145187072
7-[(2R,6R,14R,16R)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 134506417
7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 139294076
(1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502014
ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
CID 162181420
(2R,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 140941002
3-[[[(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]methyl]oxetan-3-ol
CID 126502197
7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 126540828
7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 140940981
7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 122697778

Frequently Asked Questions

What is the IUPAC name of (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The IUPAC name of (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 140940995) is (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.
What is the SMILES notation for (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The canonical SMILES for (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is C[C@]12CC=C3C=C4CC[C@@H](NC5CC5)C[C@]45CCC3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.
What is the InChIKey of (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The InChIKey is NBZIAIALPZFNTI-XUUWQTKYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-29-12-10-24-17-23-4-5-26(33-25-6-7-25)18-30(23)13-14-31(24,34-30)28(29)9-8-27(29)21-3-2-20-11-15-32-19-22(20)16-21/h2-3,10-11,15-17,19,25-28,33H,4-9,12-14,18H2,1H3/t26-,27?,28-,29-,30-,31?/m1/s1.
What are the key properties of (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
(2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 452.64 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 140940995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).