[4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C28H29N3O3 — CID 139377598

IUPAC[4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESNC1=C(c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2)C=CC=CC1
InChIInChI=1S/C28H29N3O3/c29-25-5-3-1-2-4-24(25)22-10-6-20(7-11-22)21-8-12-23(13-9-21)26(32)30-16-18-31(19-17-30)27(33)28(34)14-15-28/h1-4,6-13,34H,5,14-19,29H2
InChIKeyIIICGSLTJIMMBM-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.35
Rot. Bonds4

About [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 139377598) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID139377598
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name[4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESNC1=C(c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2)C=CC=CC1
InChIInChI=1S/C28H29N3O3/c29-25-5-3-1-2-4-24(25)22-10-6-20(7-11-22)21-8-12-23(13-9-21)26(32)30-16-18-31(19-17-30)27(33)28(34)14-15-28/h1-4,6-13,34H,5,14-19,29H2
InChIKeyIIICGSLTJIMMBM-UHFFFAOYSA-N
XLogP3.35
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 118621508
[4-(2-fluoro-3-hydroxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377478
[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 159086261
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[4-(1-methyltriazol-4-yl)phenyl]phenyl]methanone
CID 118621731
[4-(3-chloro-2-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621876
[4-(3-aminoisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621612
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-6-yl)phenyl]methanone
CID 86273883
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-methyl-3H-inden-4-yl)phenyl]methanone
CID 146199137
N-[4-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanecarboxamide
CID 118633911
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-hydroxy-1-methyl-2,3-dihydroindazol-6-yl)phenyl]methanone
CID 118639650

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 139377598) is [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is NC1=C(c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2)C=CC=CC1.
What is the InChIKey of [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is IIICGSLTJIMMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c29-25-5-3-1-2-4-24(25)22-10-6-20(7-11-22)21-8-12-23(13-9-21)26(32)30-16-18-31(19-17-30)27(33)28(34)14-15-28/h1-4,6-13,34H,5,14-19,29H2.
What are the key properties of [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 455.56 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 139377598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).