(S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol

C28H33Br2ClN4O — CID 89390411

IUPAC(S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol
SMILESC=C(CC1CCN([C@H](N)O)CC1)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C28H33Br2ClN4O/c1-17(12-18-4-8-35(9-5-18)28(32)36)34-10-6-19(7-11-34)26-25-20(14-23(31)15-24(25)30)2-3-21-13-22(29)16-33-27(21)26/h13-16,18,28,36H,1-12,32H2/t28-/m0/s1
InChIKeyXSCUADLGDSPZJQ-NDEPHWFRSA-N
MW636.86 g/mol
LogP6.11
Rot. Bonds4

About (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol

(S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol (PubChem CID 89390411) has the molecular formula C28H33Br2ClN4O and a molecular weight of 636.86 g/mol. Its IUPAC name is (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol.

Molecular Properties

Compound Name(S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol
PubChem CID89390411
Molecular FormulaC28H33Br2ClN4O
Molecular Weight636.86 g/mol
Exact Mass634.07
IUPAC Name(S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol
SMILESC=C(CC1CCN([C@H](N)O)CC1)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C28H33Br2ClN4O/c1-17(12-18-4-8-35(9-5-18)28(32)36)34-10-6-19(7-11-34)26-25-20(14-23(31)15-24(25)30)2-3-21-13-22(29)16-33-27(21)26/h13-16,18,28,36H,1-12,32H2/t28-/m0/s1
InChIKeyXSCUADLGDSPZJQ-NDEPHWFRSA-N
XLogP6.11
TPSA65.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol?
The IUPAC name of (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol (CID 89390411) is (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol.
What is the SMILES notation for (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol?
The canonical SMILES for (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol is C=C(CC1CCN([C@H](N)O)CC1)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol?
The InChIKey is XSCUADLGDSPZJQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33Br2ClN4O/c1-17(12-18-4-8-35(9-5-18)28(32)36)34-10-6-19(7-11-34)26-25-20(14-23(31)15-24(25)30)2-3-21-13-22(29)16-33-27(21)26/h13-16,18,28,36H,1-12,32H2/t28-/m0/s1.
What are the key properties of (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol?
(S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol has a molecular weight of 636.86 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-amino-[4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]prop-2-enyl]piperidin-1-yl]methanol is sourced from PubChem (CID 89390411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).