1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen

C30H33N5O2 — CID 169269850

IUPAC1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen
SMILESCc1cc([C@@H](C)Nc2ccc(C)nc2N2CCC(C#N)CC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1.[H][H]
InChIInChI=1S/C30H31N5O2.H2/c1-18-14-24(29-25(15-18)27(36)20(3)28(37-29)23-6-5-11-32-17-23)21(4)34-26-8-7-19(2)33-30(26)35-12-9-22(16-31)10-13-35;/h5-8,11,14-15,17,21-22,34H,9-10,12-13H2,1-4H3;1H/t21-;/m1./s1
InChIKeyVCYGMENVGAOITA-ZMBIFBSDSA-N
MW495.63 g/mol
LogP6.33
Rot. Bonds5

About 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen

1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen (PubChem CID 169269850) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen
PubChem CID169269850
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen
SMILESCc1cc([C@@H](C)Nc2ccc(C)nc2N2CCC(C#N)CC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1.[H][H]
InChIInChI=1S/C30H31N5O2.H2/c1-18-14-24(29-25(15-18)27(36)20(3)28(37-29)23-6-5-11-32-17-23)21(4)34-26-8-7-19(2)33-30(26)35-12-9-22(16-31)10-13-35;/h5-8,11,14-15,17,21-22,34H,9-10,12-13H2,1-4H3;1H/t21-;/m1./s1
InChIKeyVCYGMENVGAOITA-ZMBIFBSDSA-N
XLogP6.33
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

8-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270487
8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174206054
8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169269139
1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile
CID 174170847
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
3,6-dimethyl-8-[(1R)-1-[(7-methyl-1H-indol-6-yl)amino]ethyl]-2-pyridin-3-ylchromen-4-one
CID 169269768
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
7-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]-2,3-dihydroisoindol-1-one
CID 169270016
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
8-[(1R)-1-(1H-indol-4-ylamino)ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270085
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
CID 169268922

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen?
The IUPAC name of 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen (CID 169269850) is 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen.
What is the SMILES notation for 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen?
The canonical SMILES for 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen is Cc1cc([C@@H](C)Nc2ccc(C)nc2N2CCC(C#N)CC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1.[H][H].
What is the InChIKey of 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen?
The InChIKey is VCYGMENVGAOITA-ZMBIFBSDSA-N. The full InChI is InChI=1S/C30H31N5O2.H2/c1-18-14-24(29-25(15-18)27(36)20(3)28(37-29)23-6-5-11-32-17-23)21(4)34-26-8-7-19(2)33-30(26)35-12-9-22(16-31)10-13-35;/h5-8,11,14-15,17,21-22,34H,9-10,12-13H2,1-4H3;1H/t21-;/m1./s1.
What are the key properties of 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen?
1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen has a molecular weight of 495.63 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen is sourced from PubChem (CID 169269850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).