1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol

C47H57N7O2 — CID 160653052

IUPAC1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol
SMILESCC(C)N1CCN(c2ccc(-c3nccc4c3C=C(C=O)C4)cc2)CC1.CC(C)N1CCN(c2ccc(-c3nccc4c3C=C(CN3CC(O)C3)C4)cc2)CC1
InChIInChI=1S/C25H32N4O.C22H25N3O/c1-18(2)28-9-11-29(12-10-28)22-5-3-20(4-6-22)25-24-14-19(13-21(24)7-8-26-25)15-27-16-23(30)17-27;1-16(2)24-9-11-25(12-10-24)20-5-3-18(4-6-20)22-21-14-17(15-26)13-19(21)7-8-23-22/h3-8,14,18,23,30H,9-13,15-17H2,1-2H3;3-8,14-16H,9-13H2,1-2H3
InChIKeyRKRCVLJXKYMSOU-UHFFFAOYSA-N
MW752.02 g/mol
LogP6.31
Rot. Bonds9

About 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol

1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol (PubChem CID 160653052) has the molecular formula C47H57N7O2 and a molecular weight of 752.02 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol
PubChem CID160653052
Molecular FormulaC47H57N7O2
Molecular Weight752.02 g/mol
Exact Mass751.46
IUPAC Name1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol
SMILESCC(C)N1CCN(c2ccc(-c3nccc4c3C=C(C=O)C4)cc2)CC1.CC(C)N1CCN(c2ccc(-c3nccc4c3C=C(CN3CC(O)C3)C4)cc2)CC1
InChIInChI=1S/C25H32N4O.C22H25N3O/c1-18(2)28-9-11-29(12-10-28)22-5-3-20(4-6-22)25-24-14-19(13-21(24)7-8-26-25)15-27-16-23(30)17-27;1-16(2)24-9-11-25(12-10-24)20-5-3-18(4-6-20)22-21-14-17(15-26)13-19(21)7-8-23-22/h3-8,14,18,23,30H,9-13,15-17H2,1-2H3;3-8,14-16H,9-13H2,1-2H3
InChIKeyRKRCVLJXKYMSOU-UHFFFAOYSA-N
XLogP6.31
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.02
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[4-(4-methylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]morpholine
CID 159056435
4-[[1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]morpholine
CID 160824501
4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 149356736
4-[[1-(3-piperazin-1-ylphenyl)-5H-cyclopenta[c]pyridin-6-yl]methyl]morpholine
CID 149303077
cyclopropyl-[4-[2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 142563291
1-(4-ethenylphenyl)-4-propan-2-ylpiperazine
CID 141311274
1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine
CID 169353830
4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzaldehyde
CID 87286041
(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43585529
2-(dimethylamino)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 110302012
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
4-[[1-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethyl-5H-cyclopenta[c]pyridin-6-yl]methyl]morpholine
CID 158913491

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol (CID 160653052) is 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol is CC(C)N1CCN(c2ccc(-c3nccc4c3C=C(C=O)C4)cc2)CC1.CC(C)N1CCN(c2ccc(-c3nccc4c3C=C(CN3CC(O)C3)C4)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol?
The InChIKey is RKRCVLJXKYMSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O.C22H25N3O/c1-18(2)28-9-11-29(12-10-28)22-5-3-20(4-6-22)25-24-14-19(13-21(24)7-8-26-25)15-27-16-23(30)17-27;1-16(2)24-9-11-25(12-10-24)20-5-3-18(4-6-20)22-21-14-17(15-26)13-19(21)7-8-23-22/h3-8,14,18,23,30H,9-13,15-17H2,1-2H3;3-8,14-16H,9-13H2,1-2H3.
What are the key properties of 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol?
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol has a molecular weight of 752.02 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 160653052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).