(3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine

C18H23N5O — CID 169061177

IUPAC(3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
SMILES[C-]#[N+]C1(c2cc(N3CCOC[C@H]3C)nn3cncc23)CCCCC1
InChIInChI=1S/C18H23N5O/c1-14-12-24-9-8-22(14)17-10-15(16-11-20-13-23(16)21-17)18(19-2)6-4-3-5-7-18/h10-11,13-14H,3-9,12H2,1H3/t14-/m1/s1
InChIKeyMQUMEMCYSLPQNA-CQSZACIVSA-N
MW325.42 g/mol
LogP3.03
Rot. Bonds2

About (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine

(3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine (PubChem CID 169061177) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
PubChem CID169061177
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
SMILES[C-]#[N+]C1(c2cc(N3CCOC[C@H]3C)nn3cncc23)CCCCC1
InChIInChI=1S/C18H23N5O/c1-14-12-24-9-8-22(14)17-10-15(16-11-20-13-23(16)21-17)18(19-2)6-4-3-5-7-18/h10-11,13-14H,3-9,12H2,1H3/t14-/m1/s1
InChIKeyMQUMEMCYSLPQNA-CQSZACIVSA-N
XLogP3.03
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
CID 169061240
4-(6-chloropyrazin-2-yl)-3-methylmorpholine
CID 61360365
(3R)-4-[6-chloro-4-(isocyanomethyl)-2-pyridinyl]-3-methylmorpholine
CID 169304957
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 169304968
(7R)-7-(1-methylcyclopropyl)-2-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163276691
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748
N-[1-[2-chloro-3-methyl-6-(3-methylmorpholin-4-yl)-4-pyridinyl]cyclopropyl]oxymethanamine
CID 166928271
(3R)-3-methyl-4-[4-(3-methyl-4-pyridinyl)-7-(1H-pyrazol-5-yl)imidazo[1,5-b]pyridazin-2-yl]morpholine
CID 163283575
4-[6-(chloromethyl)pyrazin-2-yl]-3-methylmorpholine
CID 66467326
azane;3-methyl-4-pyrimidin-4-ylmorpholine
CID 175987866
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine (CID 169061177) is (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine is [C-]#[N+]C1(c2cc(N3CCOC[C@H]3C)nn3cncc23)CCCCC1.
What is the InChIKey of (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?
The InChIKey is MQUMEMCYSLPQNA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-12-24-9-8-22(14)17-10-15(16-11-20-13-23(16)21-17)18(19-2)6-4-3-5-7-18/h10-11,13-14H,3-9,12H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine has a molecular weight of 325.42 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 169061177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).