(3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine

C30H48ClFN6O2 — CID 176563656

IUPAC(3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine
SMILESCCCCOC(OCCCC)C1CCN(c2cc(N3C4CCC3CN(C(/C=C(\N)Cl)=C(N)N)C4)ccc2F)CC1
InChIInChI=1S/C30H48ClFN6O2/c1-3-5-15-39-30(40-16-6-4-2)21-11-13-36(14-12-21)26-17-22(9-10-25(26)32)38-23-7-8-24(38)20-37(19-23)27(29(34)35)18-28(31)33/h9-10,17-18,21,23-24,30H,3-8,11-16,19-20,33-35H2,1-2H3/b28-18-
InChIKeyHNIRVTMXOPIGAX-VEILYXNESA-N
MW579.21 g/mol
LogP4.78
Rot. Bonds13

About (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine

(3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine (PubChem CID 176563656) has the molecular formula C30H48ClFN6O2 and a molecular weight of 579.21 g/mol. Its IUPAC name is (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine
PubChem CID176563656
Molecular FormulaC30H48ClFN6O2
Molecular Weight579.21 g/mol
Exact Mass578.35
IUPAC Name(3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine
SMILESCCCCOC(OCCCC)C1CCN(c2cc(N3C4CCC3CN(C(/C=C(\N)Cl)=C(N)N)C4)ccc2F)CC1
InChIInChI=1S/C30H48ClFN6O2/c1-3-5-15-39-30(40-16-6-4-2)21-11-13-36(14-12-21)26-17-22(9-10-25(26)32)38-23-7-8-24(38)20-37(19-23)27(29(34)35)18-28(31)33/h9-10,17-18,21,23-24,30H,3-8,11-16,19-20,33-35H2,1-2H3/b28-18-
InChIKeyHNIRVTMXOPIGAX-VEILYXNESA-N
XLogP4.78
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.21
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol
CID 176563367
8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane
CID 176563550
1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxy-3-methylphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidine-4-carbaldehyde
CID 176563195
7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane
CID 176563871
tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176563212
4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine
CID 175916401
methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
CID 177325912
2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide
CID 170625683
1-[1-[2-[[ethyl-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
CID 176563245
6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
CID 176563525
1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione
CID 176563306
2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 176563915

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine (CID 176563656) is (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine is CCCCOC(OCCCC)C1CCN(c2cc(N3C4CCC3CN(C(/C=C(\N)Cl)=C(N)N)C4)ccc2F)CC1.
What is the InChIKey of (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is HNIRVTMXOPIGAX-VEILYXNESA-N. The full InChI is InChI=1S/C30H48ClFN6O2/c1-3-5-15-39-30(40-16-6-4-2)21-11-13-36(14-12-21)26-17-22(9-10-25(26)32)38-23-7-8-24(38)20-37(19-23)27(29(34)35)18-28(31)33/h9-10,17-18,21,23-24,30H,3-8,11-16,19-20,33-35H2,1-2H3/b28-18-.
What are the key properties of (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine?
(3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 579.21 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 176563656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).