(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine

C18H27N3O — CID 99957689

IUPAC(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine
SMILESCc1ccc([C@@H](C)CCN(C)Cc2n[nH]c3c2CCCC3)o1
InChIInChI=1S/C18H27N3O/c1-13(18-9-8-14(2)22-18)10-11-21(3)12-17-15-6-4-5-7-16(15)19-20-17/h8-9,13H,4-7,10-12H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyPJYMTCHXKQUOHD-ZDUSSCGKSA-N
MW301.43 g/mol
LogP3.82
Rot. Bonds6

About (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine

(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine (PubChem CID 99957689) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine
PubChem CID99957689
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine
SMILESCc1ccc([C@@H](C)CCN(C)Cc2n[nH]c3c2CCCC3)o1
InChIInChI=1S/C18H27N3O/c1-13(18-9-8-14(2)22-18)10-11-21(3)12-17-15-6-4-5-7-16(15)19-20-17/h8-9,13H,4-7,10-12H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyPJYMTCHXKQUOHD-ZDUSSCGKSA-N
XLogP3.82
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine?
The IUPAC name of (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine (CID 99957689) is (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine.
What is the SMILES notation for (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine?
The canonical SMILES for (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine is Cc1ccc([C@@H](C)CCN(C)Cc2n[nH]c3c2CCCC3)o1.
What is the InChIKey of (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine?
The InChIKey is PJYMTCHXKQUOHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O/c1-13(18-9-8-14(2)22-18)10-11-21(3)12-17-15-6-4-5-7-16(15)19-20-17/h8-9,13H,4-7,10-12H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine?
(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine has a molecular weight of 301.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 99957689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).