[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine

C19H28N4O — CID 71693094

IUPAC[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
SMILESCOc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CN)C=C3C)nc2n1
InChIInChI=1S/C19H28N4O/c1-11(2)15-8-13(12(3)7-14(15)10-20)9-17-21-16-5-6-18(24-4)23-19(16)22-17/h5-7,11,13-15H,8-10,20H2,1-4H3,(H,21,22,23)/t13-,14-,15-/m0/s1
InChIKeyYORQCXBULZYMJS-KKUMJFAQSA-N
MW328.46 g/mol
LogP3.32
Rot. Bonds5

About [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine

[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine (PubChem CID 71693094) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine.

Molecular Properties

Compound Name[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
PubChem CID71693094
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
SMILESCOc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CN)C=C3C)nc2n1
InChIInChI=1S/C19H28N4O/c1-11(2)15-8-13(12(3)7-14(15)10-20)9-17-21-16-5-6-18(24-4)23-19(16)22-17/h5-7,11,13-15H,8-10,20H2,1-4H3,(H,21,22,23)/t13-,14-,15-/m0/s1
InChIKeyYORQCXBULZYMJS-KKUMJFAQSA-N
XLogP3.32
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?
The IUPAC name of [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine (CID 71693094) is [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine.
What is the SMILES notation for [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?
The canonical SMILES for [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine is COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CN)C=C3C)nc2n1.
What is the InChIKey of [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?
The InChIKey is YORQCXBULZYMJS-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H28N4O/c1-11(2)15-8-13(12(3)7-14(15)10-20)9-17-21-16-5-6-18(24-4)23-19(16)22-17/h5-7,11,13-15H,8-10,20H2,1-4H3,(H,21,22,23)/t13-,14-,15-/m0/s1.
What are the key properties of [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?
[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine has a molecular weight of 328.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methanamine is sourced from PubChem (CID 71693094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).