(1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide

C27H35N3O2 — CID 138592730

IUPAC(1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide
SMILESCN(C)C1CCC2=CC3=CC[C@]4(C)C(C(=O)Nc5cccnc5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C27H35N3O2/c1-25-11-10-19-15-18-6-7-21(30(2)3)16-26(18)12-13-27(19,32-26)23(25)9-8-22(25)24(31)29-20-5-4-14-28-17-20/h4-5,10,14-15,17,21-23H,6-9,11-13,16H2,1-3H3,(H,29,31)/t21?,22?,23-,25-,26-,27-/m1/s1
InChIKeyXFJIQDWAYHRGCL-QEABRMPOSA-N
MW433.60 g/mol
LogP4.72
Rot. Bonds3

About (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide

(1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide (PubChem CID 138592730) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide.

Molecular Properties

Compound Name(1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide
PubChem CID138592730
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide
SMILESCN(C)C1CCC2=CC3=CC[C@]4(C)C(C(=O)Nc5cccnc5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C27H35N3O2/c1-25-11-10-19-15-18-6-7-21(30(2)3)16-26(18)12-13-27(19,32-26)23(25)9-8-22(25)24(31)29-20-5-4-14-28-17-20/h4-5,10,14-15,17,21-23H,6-9,11-13,16H2,1-3H3,(H,29,31)/t21?,22?,23-,25-,26-,27-/m1/s1
InChIKeyXFJIQDWAYHRGCL-QEABRMPOSA-N
XLogP4.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide with MolForge

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Related Compounds

(2R,6S,14S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-5-carboxamide
CID 157330597
(1S,2R,5S,6S,14R)-14-(dimethylamino)-6-methyl-N-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide;(1S,2R,5S,6S,14S)-14-(dimethylamino)-6-methyl-N-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide;(1S,2R,6S,14R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine;(1S,2R,6S,14S)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine;(1S,2R,6S,14R)-5-isoquinolin-6-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine;(1S,2R,6S,14S)-5-isoquinolin-6-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
CID 158430248
N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine
CID 118202882
(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-8,10-dien-14-amine;(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-8,10-dien-14-amine oxide
CID 158110793
hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium
CID 123321110
(1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202725
5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 123923722
N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 123687644
(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 159480589
(1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202827
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
(1S,2R,16R)-5-isoquinolin-7-yl-N-(2-methoxyethyl)-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202828

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide?
The IUPAC name of (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide (CID 138592730) is (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide.
What is the SMILES notation for (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide?
The canonical SMILES for (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide is CN(C)C1CCC2=CC3=CC[C@]4(C)C(C(=O)Nc5cccnc5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide?
The InChIKey is XFJIQDWAYHRGCL-QEABRMPOSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-25-11-10-19-15-18-6-7-21(30(2)3)16-26(18)12-13-27(19,32-26)23(25)9-8-22(25)24(31)29-20-5-4-14-28-17-20/h4-5,10,14-15,17,21-23H,6-9,11-13,16H2,1-3H3,(H,29,31)/t21?,22?,23-,25-,26-,27-/m1/s1.
What are the key properties of (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide?
(1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,16R)-14-(dimethylamino)-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-5-carboxamide is sourced from PubChem (CID 138592730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).