(4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

C21H22N4O — CID 97229921

IUPAC(4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESc1cnc(-n2cccn2)c(CN[C@H]2CC3(CCC3)Oc3ccccc32)c1
InChIInChI=1S/C21H22N4O/c1-2-8-19-17(7-1)18(14-21(26-19)9-4-10-21)23-15-16-6-3-11-22-20(16)25-13-5-12-24-25/h1-3,5-8,11-13,18,23H,4,9-10,14-15H2/t18-/m0/s1
InChIKeyNVYPSSKXSNCPAJ-SFHVURJKSA-N
MW346.43 g/mol
LogP3.80
Rot. Bonds4

About (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

(4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (PubChem CID 97229921) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.

Molecular Properties

Compound Name(4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
PubChem CID97229921
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESc1cnc(-n2cccn2)c(CN[C@H]2CC3(CCC3)Oc3ccccc32)c1
InChIInChI=1S/C21H22N4O/c1-2-8-19-17(7-1)18(14-21(26-19)9-4-10-21)23-15-16-6-3-11-22-20(16)25-13-5-12-24-25/h1-3,5-8,11-13,18,23H,4,9-10,14-15H2/t18-/m0/s1
InChIKeyNVYPSSKXSNCPAJ-SFHVURJKSA-N
XLogP3.80
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine with MolForge

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Related Compounds

[2-[[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]methyl]phenyl]methanol
CID 97080014
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexanamine
CID 167824693
4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol
CID 139016310
[3-[[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]methyl]phenyl]methanol
CID 97231646
1'-ethyl-N-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 134075744
1-[4-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butyl]pyridin-2-one
CID 97230967
N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
CID 139013466
N-ethyl-4',4'-dimethylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-amine
CID 114712158
1-pyridin-2-yl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]piperidin-4-amine
CID 97230108
N-[2-(1,3-thiazol-4-yl)ethyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
CID 84589025
(4S)-2-oxo-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 94172494
1-[4-[2-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 97098382

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The IUPAC name of (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (CID 97229921) is (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.
What is the SMILES notation for (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The canonical SMILES for (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is c1cnc(-n2cccn2)c(CN[C@H]2CC3(CCC3)Oc3ccccc32)c1.
What is the InChIKey of (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The InChIKey is NVYPSSKXSNCPAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O/c1-2-8-19-17(7-1)18(14-21(26-19)9-4-10-21)23-15-16-6-3-11-22-20(16)25-13-5-12-24-25/h1-3,5-8,11-13,18,23H,4,9-10,14-15H2/t18-/m0/s1.
What are the key properties of (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
(4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine has a molecular weight of 346.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is sourced from PubChem (CID 97229921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).