(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;methane;tetrahydrate

C29H61ClN4O5 — CID 159197955

IUPAC(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;methane;tetrahydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CN2CCOCC2)C1.O.O.O.O
InChIInChI=1S/C28H49ClN4O.CH4.4H2O/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;1H4;4*1H2/t23-,26+,27-;;;;;/m0...../s1
InChIKeyCUCUOSZGLKUDHW-UBPWUQQTSA-N
MW581.28 g/mol
LogP1.74
Rot. Bonds9

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;methane;tetrahydrate

(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;methane;tetrahydrate (PubChem CID 159197955) has the molecular formula C29H61ClN4O5 and a molecular weight of 581.28 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;methane;tetrahydrate.

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;methane;tetrahydrate
PubChem CID159197955
Molecular FormulaC29H61ClN4O5
Molecular Weight581.28 g/mol
Exact Mass580.43
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;methane;tetrahydrate
SMILESC.CC(C)[C@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CN2CCOCC2)C1.O.O.O.O
InChIInChI=1S/C28H49ClN4O.CH4.4H2O/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;1H4;4*1H2/t23-,26+,27-;;;;;/m0...../s1
InChIKeyCUCUOSZGLKUDHW-UBPWUQQTSA-N
XLogP1.74
TPSA156.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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;methane;tetrahydrate with MolForge

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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;methane;tetrahydrate?
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;methane;tetrahydrate (CID 159197955) 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;methane;tetrahydrate.
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;methane;tetrahydrate?
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;methane;tetrahydrate is C.CC(C)[C@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CN2CCOCC2)C1.O.O.O.O.
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;methane;tetrahydrate?
The InChIKey is CUCUOSZGLKUDHW-UBPWUQQTSA-N. The full InChI is InChI=1S/C28H49ClN4O.CH4.4H2O/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;1H4;4*1H2/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;methane;tetrahydrate?
(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;methane;tetrahydrate has a molecular weight of 581.28 g/mol, XLogP of 1.74, 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;methane;tetrahydrate is sourced from PubChem (CID 159197955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).