CID 152846379

C34H48IN4O3- — CID 152846379

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C4C[I-]4)cc3)c3ccccn3)CC2C(C)(C)C)CC1
InChIInChI=1S/C34H48IN4O3/c1-33(2,3)29-23-38(31(28-9-7-8-16-36-28)26-12-10-25(11-13-26)27-22-35-27)19-20-39(29)30(40)21-24-14-17-37(18-15-24)32(41)42-34(4,5)6/h7-13,16,24,27,29,31H,14-15,17-23H2,1-6H3/q-1
InChIKeyYGZLAWOIFNEJKX-UHFFFAOYSA-N
MW687.69 g/mol
LogP2.91
Rot. Bonds6

About CID 152846379

CID 152846379 (PubChem CID 152846379) has the molecular formula C34H48IN4O3- and a molecular weight of 687.69 g/mol.

Molecular Properties

Compound NameCID 152846379
PubChem CID152846379
Molecular FormulaC34H48IN4O3-
Molecular Weight687.69 g/mol
Exact Mass687.28
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C4C[I-]4)cc3)c3ccccn3)CC2C(C)(C)C)CC1
InChIInChI=1S/C34H48IN4O3/c1-33(2,3)29-23-38(31(28-9-7-8-16-36-28)26-12-10-25(11-13-26)27-22-35-27)19-20-39(29)30(40)21-24-14-17-37(18-15-24)32(41)42-34(4,5)6/h7-13,16,24,27,29,31H,14-15,17-23H2,1-6H3/q-1
InChIKeyYGZLAWOIFNEJKX-UHFFFAOYSA-N
XLogP2.91
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 159326700
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058914
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058801
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 159954994
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175773
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3-ethoxy-4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220236
tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 58591083
tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 142220073
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437

Frequently Asked Questions

What is the IUPAC name of CID 152846379?
The IUPAC name of CID 152846379 (CID 152846379) is not available.
What is the SMILES notation for CID 152846379?
The canonical SMILES for CID 152846379 is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C4C[I-]4)cc3)c3ccccn3)CC2C(C)(C)C)CC1.
What is the InChIKey of CID 152846379?
The InChIKey is YGZLAWOIFNEJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48IN4O3/c1-33(2,3)29-23-38(31(28-9-7-8-16-36-28)26-12-10-25(11-13-26)27-22-35-27)19-20-39(29)30(40)21-24-14-17-37(18-15-24)32(41)42-34(4,5)6/h7-13,16,24,27,29,31H,14-15,17-23H2,1-6H3/q-1.
What are the key properties of CID 152846379?
CID 152846379 has a molecular weight of 687.69 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152846379 is sourced from PubChem (CID 152846379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).