1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea

C34H37ClN4O3 — CID 12992629

IUPAC1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIInChI=1S/C34H37ClN4O3/c35-29-12-15-31-28(24-29)11-10-27-7-5-18-37-33(27)32(31)26-16-21-38(22-17-26)19-3-4-23-42-30-13-8-25(9-14-30)6-1-2-20-39(41)34(36)40/h5,7-9,12-15,18,24,41H,2-4,10-11,16-17,19-23H2,(H2,36,40)
InChIKeyGUUFVYCRQBZPLO-UHFFFAOYSA-N
MW585.15 g/mol
LogP6.10
Rot. Bonds8

About 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea

1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea (PubChem CID 12992629) has the molecular formula C34H37ClN4O3 and a molecular weight of 585.15 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea
PubChem CID12992629
Molecular FormulaC34H37ClN4O3
Molecular Weight585.15 g/mol
Exact Mass584.26
IUPAC Name1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIInChI=1S/C34H37ClN4O3/c35-29-12-15-31-28(24-29)11-10-27-7-5-18-37-33(27)32(31)26-16-21-38(22-17-26)19-3-4-23-42-30-13-8-25(9-14-30)6-1-2-20-39(41)34(36)40/h5,7-9,12-15,18,24,41H,2-4,10-11,16-17,19-23H2,(H2,36,40)
InChIKeyGUUFVYCRQBZPLO-UHFFFAOYSA-N
XLogP6.10
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.15
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea (CID 12992629) is 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea is NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea?
The InChIKey is GUUFVYCRQBZPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3/c35-29-12-15-31-28(24-29)11-10-27-7-5-18-37-33(27)32(31)26-16-21-38(22-17-26)19-3-4-23-42-30-13-8-25(9-14-30)6-1-2-20-39(41)34(36)40/h5,7-9,12-15,18,24,41H,2-4,10-11,16-17,19-23H2,(H2,36,40).
What are the key properties of 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea?
1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea has a molecular weight of 585.15 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butoxy]phenyl]but-3-ynyl]-1-hydroxyurea is sourced from PubChem (CID 12992629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).