4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal

C28H38N4O2 — CID 177362370

IUPAC4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal
SMILESCC(O)C(CCC=O)c1ccc(N2CC(N3CCC4(CCN(c5ccc(N)cc5)C4)C3)C2)cc1
InChIInChI=1S/C28H38N4O2/c1-21(34)27(3-2-16-33)22-4-8-25(9-5-22)32-17-26(18-32)31-15-13-28(20-31)12-14-30(19-28)24-10-6-23(29)7-11-24/h4-11,16,21,26-27,34H,2-3,12-15,17-20,29H2,1H3
InChIKeyDEKMLVHHCMUGSD-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.50
Rot. Bonds8

About 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal

4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal (PubChem CID 177362370) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal.

Molecular Properties

Compound Name4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal
PubChem CID177362370
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal
SMILESCC(O)C(CCC=O)c1ccc(N2CC(N3CCC4(CCN(c5ccc(N)cc5)C4)C3)C2)cc1
InChIInChI=1S/C28H38N4O2/c1-21(34)27(3-2-16-33)22-4-8-25(9-5-22)32-17-26(18-32)31-15-13-28(20-31)12-14-30(19-28)24-10-6-23(29)7-11-24/h4-11,16,21,26-27,34H,2-3,12-15,17-20,29H2,1H3
InChIKeyDEKMLVHHCMUGSD-UHFFFAOYSA-N
XLogP3.50
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal?
The IUPAC name of 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal (CID 177362370) is 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal.
What is the SMILES notation for 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal?
The canonical SMILES for 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal is CC(O)C(CCC=O)c1ccc(N2CC(N3CCC4(CCN(c5ccc(N)cc5)C4)C3)C2)cc1.
What is the InChIKey of 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal?
The InChIKey is DEKMLVHHCMUGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-21(34)27(3-2-16-33)22-4-8-25(9-5-22)32-17-26(18-32)31-15-13-28(20-31)12-14-30(19-28)24-10-6-23(29)7-11-24/h4-11,16,21,26-27,34H,2-3,12-15,17-20,29H2,1H3.
What are the key properties of 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal?
4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal has a molecular weight of 462.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(4-aminophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]azetidin-1-yl]phenyl]-5-hydroxyhexanal is sourced from PubChem (CID 177362370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).