(4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C19H31N3O2 — CID 96578908

IUPAC(4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cc(C)n(CC2(CN[C@H]3CCOC4(CCOCC4)C3)CC2)n1
InChIInChI=1S/C19H31N3O2/c1-15-11-16(2)22(21-15)14-18(4-5-18)13-20-17-3-8-24-19(12-17)6-9-23-10-7-19/h11,17,20H,3-10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyVMBQTGKBRJPXQS-KRWDZBQOSA-N
MW333.48 g/mol
LogP2.60
Rot. Bonds5

About (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96578908) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96578908
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cc(C)n(CC2(CN[C@H]3CCOC4(CCOCC4)C3)CC2)n1
InChIInChI=1S/C19H31N3O2/c1-15-11-16(2)22(21-15)14-18(4-5-18)13-20-17-3-8-24-19(12-17)6-9-23-10-7-19/h11,17,20H,3-10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyVMBQTGKBRJPXQS-KRWDZBQOSA-N
XLogP2.60
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(bromomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole
CID 65008892
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-2-methyl-6-(oxolan-3-yl)pyrimidin-4-amine
CID 118782464
N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70707369
N-[[1-(dimethylamino)cyclopentyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 83112995
N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903616
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79899591
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97234916
(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96580007
(2R)-1-(3,5-dimethylpyrazol-1-yl)-N-[[1-(morpholin-4-ylmethyl)cyclopropyl]methyl]propan-2-amine
CID 125436312
2-[1-[(2,6-dioxaspiro[4.5]decan-9-ylamino)methyl]cyclopropyl]ethanol
CID 114756280
(4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96573189
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
CID 79902616

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96578908) is (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1cc(C)n(CC2(CN[C@H]3CCOC4(CCOCC4)C3)CC2)n1.
What is the InChIKey of (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is VMBQTGKBRJPXQS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-15-11-16(2)22(21-15)14-18(4-5-18)13-20-17-3-8-24-19(12-17)6-9-23-10-7-19/h11,17,20H,3-10,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 333.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96578908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).