(3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide

C21H41N5O — CID 58689172

IUPAC(3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide
SMILESCNCC1(N2CC[C@@H](N(C)C(=O)N3CC[C@H](NC)C3)C2)CCC(C)(C)CC1
InChIInChI=1S/C21H41N5O/c1-20(2)8-10-21(11-9-20,16-22-3)26-13-7-18(15-26)24(5)19(27)25-12-6-17(14-25)23-4/h17-18,22-23H,6-16H2,1-5H3/t17-,18+/m0/s1
InChIKeyYCCHXCPFDAWSSK-ZWKOTPCHSA-N
MW379.59 g/mol
LogP1.96
Rot. Bonds5

About (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide

(3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide (PubChem CID 58689172) has the molecular formula C21H41N5O and a molecular weight of 379.59 g/mol. Its IUPAC name is (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide
PubChem CID58689172
Molecular FormulaC21H41N5O
Molecular Weight379.59 g/mol
Exact Mass379.33
IUPAC Name(3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide
SMILESCNCC1(N2CC[C@@H](N(C)C(=O)N3CC[C@H](NC)C3)C2)CCC(C)(C)CC1
InChIInChI=1S/C21H41N5O/c1-20(2)8-10-21(11-9-20,16-22-3)26-13-7-18(15-26)24(5)19(27)25-12-6-17(14-25)23-4/h17-18,22-23H,6-16H2,1-5H3/t17-,18+/m0/s1
InChIKeyYCCHXCPFDAWSSK-ZWKOTPCHSA-N
XLogP1.96
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide (CID 58689172) is (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide is CNCC1(N2CC[C@@H](N(C)C(=O)N3CC[C@H](NC)C3)C2)CCC(C)(C)CC1.
What is the InChIKey of (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide?
The InChIKey is YCCHXCPFDAWSSK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H41N5O/c1-20(2)8-10-21(11-9-20,16-22-3)26-13-7-18(15-26)24(5)19(27)25-12-6-17(14-25)23-4/h17-18,22-23H,6-16H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide?
(3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide has a molecular weight of 379.59 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3R)-1-[4,4-dimethyl-1-(methylaminomethyl)cyclohexyl]pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 58689172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).