(4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

C28H33N7O — CID 139511906

IUPAC(4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESC[C@H]1CCN(c2nn(C3CCCCO3)c3nc(C4=CCC(CN)CC4)cnc23)c2ccc(C#N)cc21
InChIInChI=1S/C28H33N7O/c1-18-11-12-34(24-10-7-20(16-30)14-22(18)24)28-26-27(35(33-28)25-4-2-3-13-36-25)32-23(17-31-26)21-8-5-19(15-29)6-9-21/h7-8,10,14,17-19,25H,2-6,9,11-13,15,29H2,1H3/t18-,19?,25?/m0/s1
InChIKeyDXRLJAMQAKOINF-ONSGGECDSA-N
MW483.62 g/mol
LogP5.18
Rot. Bonds4

About (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

(4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 139511906) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name(4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID139511906
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name(4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESC[C@H]1CCN(c2nn(C3CCCCO3)c3nc(C4=CCC(CN)CC4)cnc23)c2ccc(C#N)cc21
InChIInChI=1S/C28H33N7O/c1-18-11-12-34(24-10-7-20(16-30)14-22(18)24)28-26-27(35(33-28)25-4-2-3-13-36-25)32-23(17-31-26)21-8-5-19(15-29)6-9-21/h7-8,10,14,17-19,25H,2-6,9,11-13,15,29H2,1H3/t18-,19?,25?/m0/s1
InChIKeyDXRLJAMQAKOINF-ONSGGECDSA-N
XLogP5.18
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 139511906) is (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is C[C@H]1CCN(c2nn(C3CCCCO3)c3nc(C4=CCC(CN)CC4)cnc23)c2ccc(C#N)cc21.
What is the InChIKey of (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is DXRLJAMQAKOINF-ONSGGECDSA-N. The full InChI is InChI=1S/C28H33N7O/c1-18-11-12-34(24-10-7-20(16-30)14-22(18)24)28-26-27(35(33-28)25-4-2-3-13-36-25)32-23(17-31-26)21-8-5-19(15-29)6-9-21/h7-8,10,14,17-19,25H,2-6,9,11-13,15,29H2,1H3/t18-,19?,25?/m0/s1.
What are the key properties of (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
(4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 483.62 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-[4-(aminomethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 139511906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).