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

C28H49ClN4O — CID 58457517

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

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine (PubChem CID 58457517) has the molecular formula C28H49ClN4O and a molecular weight of 493.18 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine
• PubChem CID: 58457517
• Molecular Formula: C28H49ClN4O
• Molecular Weight: 493.18 g/mol
• Exact Mass: 492.36
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CN2CCOCC2)C1
• InChI: InChI=1S/C28H49ClN4O/c1-22(2)27(30-17-23-9-11-33(18-23)21-31-13-15-34-16-14-31)19-32-12-10-26(28(3,4)20-32)24-5-7-25(29)8-6-24/h5,7,22-23,26-27,30H,6,8-21H2,1-4H3/t23-,26+,27-/m0/s1
• InChIKey: JDKFBIAGPMYMAG-RNJDCESWSA-N
• XLogP: 4.40
• TPSA: 30.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.18
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine (CID 58457517) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CN2CCOCC2)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine?

The InChIKey is JDKFBIAGPMYMAG-RNJDCESWSA-N. The full InChI is InChI=1S/C28H49ClN4O/c1-22(2)27(30-17-23-9-11-33(18-23)21-31-13-15-34-16-14-31)19-32-12-10-26(28(3,4)20-32)24-5-7-25(29)8-6-24/h5,7,22-23,26-27,30H,6,8-21H2,1-4H3/t23-,26+,27-/m0/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine has a molecular weight of 493.18 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).