(5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C29H29N5O2 — CID 166727673

IUPAC(5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccc(C(O)N4CCOCC4)cc3)c2c1
InChIInChI=1S/C29H29N5O2/c30-18-19-4-10-24-22(16-19)2-1-3-26(24)31-23-9-11-27-25(17-23)28(33-32-27)20-5-7-21(8-6-20)29(35)34-12-14-36-15-13-34/h4-11,16-17,26,29,31,35H,1-3,12-15H2,(H,32,33)/t26-,29?/m0/s1
InChIKeyQQKMIQJCXXVGGM-QUWDGAPNSA-N
MW479.58 g/mol
LogP4.91
Rot. Bonds5

About (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

(5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 166727673) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID166727673
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name(5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccc(C(O)N4CCOCC4)cc3)c2c1
InChIInChI=1S/C29H29N5O2/c30-18-19-4-10-24-22(16-19)2-1-3-26(24)31-23-9-11-27-25(17-23)28(33-32-27)20-5-7-21(8-6-20)29(35)34-12-14-36-15-13-34/h4-11,16-17,26,29,31,35H,1-3,12-15H2,(H,32,33)/t26-,29?/m0/s1
InChIKeyQQKMIQJCXXVGGM-QUWDGAPNSA-N
XLogP4.91
TPSA97.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-[[3-(3,6-dihydro-2H-pyran-4-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 159554142
5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722544
5-[[3-(4-methylsulfonylphenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727965
5-[[3-(1H-indol-6-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727901
5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid
CID 168728034
5-[[3-(5-methyl-3-pyridinyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727942
5-[[3-(cyclohexen-1-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722571
5-[[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722421
3-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-N,N-dimethylbenzamide
CID 168727961
(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850650
(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 166727985
3-[4-(2-morpholin-4-ylethoxy)phenyl]-1H-indazole-5-carbonitrile
CID 22480066

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 166727673) is (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccc(C(O)N4CCOCC4)cc3)c2c1.
What is the InChIKey of (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is QQKMIQJCXXVGGM-QUWDGAPNSA-N. The full InChI is InChI=1S/C29H29N5O2/c30-18-19-4-10-24-22(16-19)2-1-3-26(24)31-23-9-11-27-25(17-23)28(33-32-27)20-5-7-21(8-6-20)29(35)34-12-14-36-15-13-34/h4-11,16-17,26,29,31,35H,1-3,12-15H2,(H,32,33)/t26-,29?/m0/s1.
What are the key properties of (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
(5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 479.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 166727673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).