(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine

C27H49ClN4 — CID 58457633

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine
SMILESCC(C)NCN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3=CCC(Cl)C=C3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C27H49ClN4/c1-20(2)26(29-15-22-11-13-32(16-22)19-30-21(3)4)17-31-14-12-25(27(5,6)18-31)23-7-9-24(28)10-8-23/h7-9,20-22,24-26,29-30H,10-19H2,1-6H3/t22-,24?,25+,26-/m0/s1
InChIKeyMQZQQTBDBXFRQN-ZLRZVZQASA-N
MW465.17 g/mol
LogP4.72
Rot. Bonds10

About (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine (PubChem CID 58457633) has the molecular formula C27H49ClN4 and a molecular weight of 465.17 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine
PubChem CID58457633
Molecular FormulaC27H49ClN4
Molecular Weight465.17 g/mol
Exact Mass464.36
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine
SMILESCC(C)NCN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3=CCC(Cl)C=C3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C27H49ClN4/c1-20(2)26(29-15-22-11-13-32(16-22)19-30-21(3)4)17-31-14-12-25(27(5,6)18-31)23-7-9-24(28)10-8-23/h7-9,20-22,24-26,29-30H,10-19H2,1-6H3/t22-,24?,25+,26-/m0/s1
InChIKeyMQZQQTBDBXFRQN-ZLRZVZQASA-N
XLogP4.72
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.17
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine (CID 58457633) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine is CC(C)NCN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3=CCC(Cl)C=C3)C(C)(C)C2)C(C)C)C1.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine?
The InChIKey is MQZQQTBDBXFRQN-ZLRZVZQASA-N. The full InChI is InChI=1S/C27H49ClN4/c1-20(2)26(29-15-22-11-13-32(16-22)19-30-21(3)4)17-31-14-12-25(27(5,6)18-31)23-7-9-24(28)10-8-23/h7-9,20-22,24-26,29-30H,10-19H2,1-6H3/t22-,24?,25+,26-/m0/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine has a molecular weight of 465.17 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).