(3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine

C26H36N6O — CID 170638499

IUPAC(3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine
SMILESCn1ncc2cc(C3CCC(CCOC[C@@H]4CN(c5cccnn5)CC[C@@H]4N)CC3)ccc21
InChIInChI=1S/C26H36N6O/c1-31-25-9-8-21(15-22(25)16-29-31)20-6-4-19(5-7-20)11-14-33-18-23-17-32(13-10-24(23)27)26-3-2-12-28-30-26/h2-3,8-9,12,15-16,19-20,23-24H,4-7,10-11,13-14,17-18,27H2,1H3/t19?,20?,23-,24-/m0/s1
InChIKeyRMMTZDHHXPQXPQ-WVYIWEFDSA-N
MW448.62 g/mol
LogP3.90
Rot. Bonds7

About (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine

(3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine (PubChem CID 170638499) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine
PubChem CID170638499
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name(3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine
SMILESCn1ncc2cc(C3CCC(CCOC[C@@H]4CN(c5cccnn5)CC[C@@H]4N)CC3)ccc21
InChIInChI=1S/C26H36N6O/c1-31-25-9-8-21(15-22(25)16-29-31)20-6-4-19(5-7-20)11-14-33-18-23-17-32(13-10-24(23)27)26-3-2-12-28-30-26/h2-3,8-9,12,15-16,19-20,23-24H,4-7,10-11,13-14,17-18,27H2,1H3/t19?,20?,23-,24-/m0/s1
InChIKeyRMMTZDHHXPQXPQ-WVYIWEFDSA-N
XLogP3.90
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine?
The IUPAC name of (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine (CID 170638499) is (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine.
What is the SMILES notation for (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine?
The canonical SMILES for (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine is Cn1ncc2cc(C3CCC(CCOC[C@@H]4CN(c5cccnn5)CC[C@@H]4N)CC3)ccc21.
What is the InChIKey of (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine?
The InChIKey is RMMTZDHHXPQXPQ-WVYIWEFDSA-N. The full InChI is InChI=1S/C26H36N6O/c1-31-25-9-8-21(15-22(25)16-29-31)20-6-4-19(5-7-20)11-14-33-18-23-17-32(13-10-24(23)27)26-3-2-12-28-30-26/h2-3,8-9,12,15-16,19-20,23-24H,4-7,10-11,13-14,17-18,27H2,1H3/t19?,20?,23-,24-/m0/s1.
What are the key properties of (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine?
(3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine has a molecular weight of 448.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[2-[4-(1-methylindazol-5-yl)cyclohexyl]ethoxymethyl]-1-pyridazin-3-ylpiperidin-4-amine is sourced from PubChem (CID 170638499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).