1-[4-[[(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]methylamino]piperidin-1-yl]ethanone

C26H39N5O2 — CID 71693087

IUPAC1-[4-[[(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]methylamino]piperidin-1-yl]ethanone
SMILESCOc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCN(C(C)=O)CC4)C=C3C)nc2n1
InChIInChI=1S/C26H39N5O2/c1-16(2)22-13-19(14-24-28-23-6-7-25(33-5)30-26(23)29-24)17(3)12-20(22)15-27-21-8-10-31(11-9-21)18(4)32/h6-7,12,16,19-22,27H,8-11,13-15H2,1-5H3,(H,28,29,30)/t19-,20-,22-/m0/s1
InChIKeyCFKMVUCGFOVQNH-ONTIZHBOSA-N
MW453.63 g/mol
LogP3.96
Rot. Bonds7

About 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone

1-[4-[[(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]methylamino]piperidin-1-yl]ethanone (PubChem CID 71693087) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(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]methylamino]piperidin-1-yl]ethanone
PubChem CID71693087
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name1-[4-[[(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]methylamino]piperidin-1-yl]ethanone
SMILESCOc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCN(C(C)=O)CC4)C=C3C)nc2n1
InChIInChI=1S/C26H39N5O2/c1-16(2)22-13-19(14-24-28-23-6-7-25(33-5)30-26(23)29-24)17(3)12-20(22)15-27-21-8-10-31(11-9-21)18(4)32/h6-7,12,16,19-22,27H,8-11,13-15H2,1-5H3,(H,28,29,30)/t19-,20-,22-/m0/s1
InChIKeyCFKMVUCGFOVQNH-ONTIZHBOSA-N
XLogP3.96
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone (CID 71693087) is 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone is COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCN(C(C)=O)CC4)C=C3C)nc2n1.
What is the InChIKey of 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone?
The InChIKey is CFKMVUCGFOVQNH-ONTIZHBOSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-16(2)22-13-19(14-24-28-23-6-7-25(33-5)30-26(23)29-24)17(3)12-20(22)15-27-21-8-10-31(11-9-21)18(4)32/h6-7,12,16,19-22,27H,8-11,13-15H2,1-5H3,(H,28,29,30)/t19-,20-,22-/m0/s1.
What are the key properties of 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone?
1-[4-[[(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]methylamino]piperidin-1-yl]ethanone has a molecular weight of 453.63 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(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]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 71693087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).