(3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol

C19H31N5O — CID 135101689

IUPAC(3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol
SMILESCN(C)c1nc2c(c(N3C[C@H](O)[C@@H](N4CCCCC4)C3)n1)CCCC2
InChIInChI=1S/C19H31N5O/c1-22(2)19-20-15-9-5-4-8-14(15)18(21-19)24-12-16(17(25)13-24)23-10-6-3-7-11-23/h16-17,25H,3-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyLGPFWPRPAJZYFC-IRXDYDNUSA-N
MW345.49 g/mol
LogP1.46
Rot. Bonds3

About (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol (PubChem CID 135101689) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol
PubChem CID135101689
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name(3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol
SMILESCN(C)c1nc2c(c(N3C[C@H](O)[C@@H](N4CCCCC4)C3)n1)CCCC2
InChIInChI=1S/C19H31N5O/c1-22(2)19-20-15-9-5-4-8-14(15)18(21-19)24-12-16(17(25)13-24)23-10-6-3-7-11-23/h16-17,25H,3-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyLGPFWPRPAJZYFC-IRXDYDNUSA-N
XLogP1.46
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol with MolForge

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Related Compounds

[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 156605407
[(3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 72890685
4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,4-oxazepan-6-ol
CID 70786184
(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 50961476
(3R,4R)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 133112036
(3S,4S)-1-[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 56899395
(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol
CID 133123778
N,N-dimethyl-4-(3-propan-2-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 74551377
(1S,5R)-7-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135088801
cyclobutyl-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 70773707
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-7-benzyl-N,N-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 110214349
N,N-dimethyl-4-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrimidin-2-amine
CID 133461061

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol (CID 135101689) is (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol is CN(C)c1nc2c(c(N3C[C@H](O)[C@@H](N4CCCCC4)C3)n1)CCCC2.
What is the InChIKey of (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol?
The InChIKey is LGPFWPRPAJZYFC-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H31N5O/c1-22(2)19-20-15-9-5-4-8-14(15)18(21-19)24-12-16(17(25)13-24)23-10-6-3-7-11-23/h16-17,25H,3-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol has a molecular weight of 345.49 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-piperidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 135101689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).