1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one

C30H40Cl2N4O2 — CID 44816593

IUPAC1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cn2)CCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H40Cl2N4O2/c1-20(2)28(37)36-16-15-34(14-6-7-27(36)21-8-10-22(31)11-9-21)29(38)25-19-35(30(3,4)5)18-24(25)26-13-12-23(32)17-33-26/h8-13,17,20,24-25,27H,6-7,14-16,18-19H2,1-5H3/t24-,25-,27+/m1/s1
InChIKeyBTGVLVYASZZEBI-SLQPCKNISA-N
MW559.58 g/mol
LogP6.05
Rot. Bonds4

About 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one

1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one (PubChem CID 44816593) has the molecular formula C30H40Cl2N4O2 and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one
PubChem CID44816593
Molecular FormulaC30H40Cl2N4O2
Molecular Weight559.58 g/mol
Exact Mass558.25
IUPAC Name1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cn2)CCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H40Cl2N4O2/c1-20(2)28(37)36-16-15-34(14-6-7-27(36)21-8-10-22(31)11-9-21)29(38)25-19-35(30(3,4)5)18-24(25)26-13-12-23(32)17-33-26/h8-13,17,20,24-25,27H,6-7,14-16,18-19H2,1-5H3/t24-,25-,27+/m1/s1
InChIKeyBTGVLVYASZZEBI-SLQPCKNISA-N
XLogP6.05
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one (CID 44816593) is 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cn2)CCC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one?
The InChIKey is BTGVLVYASZZEBI-SLQPCKNISA-N. The full InChI is InChI=1S/C30H40Cl2N4O2/c1-20(2)28(37)36-16-15-34(14-6-7-27(36)21-8-10-22(31)11-9-21)29(38)25-19-35(30(3,4)5)18-24(25)26-13-12-23(32)17-33-26/h8-13,17,20,24-25,27H,6-7,14-16,18-19H2,1-5H3/t24-,25-,27+/m1/s1.
What are the key properties of 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one?
1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one has a molecular weight of 559.58 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 44816593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).