[4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone

C27H33N3O3 — CID 110150775

IUPAC[4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCCC(Cc4ccc5cc[nH]c5n4)CC3)CCOCC2)cc1
InChIInChI=1S/C27H33N3O3/c1-32-24-8-5-22(6-9-24)27(12-17-33-18-13-27)26(31)30-15-2-3-20(11-16-30)19-23-7-4-21-10-14-28-25(21)29-23/h4-10,14,20H,2-3,11-13,15-19H2,1H3,(H,28,29)
InChIKeyZZPCWPWLRGYCEI-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.49
Rot. Bonds5

About [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone

[4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone (PubChem CID 110150775) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
PubChem CID110150775
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name[4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCCC(Cc4ccc5cc[nH]c5n4)CC3)CCOCC2)cc1
InChIInChI=1S/C27H33N3O3/c1-32-24-8-5-22(6-9-24)27(12-17-33-18-13-27)26(31)30-15-2-3-20(11-16-30)19-23-7-4-21-10-14-28-25(21)29-23/h4-10,14,20H,2-3,11-13,15-19H2,1H3,(H,28,29)
InChIKeyZZPCWPWLRGYCEI-UHFFFAOYSA-N
XLogP4.49
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129456421
[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
CID 125023205
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone
CID 110150306
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 47718009
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129459960
[4-(cyclopropylmethylamino)piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 119623001
(1-hydroxycyclopentyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 110912966
[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
CID 143089641

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone (CID 110150775) is [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone is COc1ccc(C2(C(=O)N3CCCC(Cc4ccc5cc[nH]c5n4)CC3)CCOCC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone?
The InChIKey is ZZPCWPWLRGYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-32-24-8-5-22(6-9-24)27(12-17-33-18-13-27)26(31)30-15-2-3-20(11-16-30)19-23-7-4-21-10-14-28-25(21)29-23/h4-10,14,20H,2-3,11-13,15-19H2,1H3,(H,28,29).
What are the key properties of [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone?
[4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone has a molecular weight of 447.58 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 110150775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).