(2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

C27H48N4O — CID 118758213

IUPAC(2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@H](NC3C4CC5CC(C4)CC3C5)C[C@H]2C(=O)N(CC)CC)CC1
InChIInChI=1S/C27H48N4O/c1-4-9-29-10-7-24(8-11-29)31-18-23(17-25(31)27(32)30(5-2)6-3)28-26-21-13-19-12-20(15-21)16-22(26)14-19/h19-26,28H,4-18H2,1-3H3/t19?,20?,21?,22?,23-,25+,26?/m1/s1
InChIKeyDLCGTJNHUCWEOI-AEOMLVEQSA-N
MW444.71 g/mol
LogP3.59
Rot. Bonds8

About (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 118758213) has the molecular formula C27H48N4O and a molecular weight of 444.71 g/mol. Its IUPAC name is (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID118758213
Molecular FormulaC27H48N4O
Molecular Weight444.71 g/mol
Exact Mass444.38
IUPAC Name(2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@H](NC3C4CC5CC(C4)CC3C5)C[C@H]2C(=O)N(CC)CC)CC1
InChIInChI=1S/C27H48N4O/c1-4-9-29-10-7-24(8-11-29)31-18-23(17-25(31)27(32)30(5-2)6-3)28-26-21-13-19-12-20(15-21)16-22(26)14-19/h19-26,28H,4-18H2,1-3H3/t19?,20?,21?,22?,23-,25+,26?/m1/s1
InChIKeyDLCGTJNHUCWEOI-AEOMLVEQSA-N
XLogP3.59
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (CID 118758213) is (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is CCCN1CCC(N2C[C@H](NC3C4CC5CC(C4)CC3C5)C[C@H]2C(=O)N(CC)CC)CC1.
What is the InChIKey of (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is DLCGTJNHUCWEOI-AEOMLVEQSA-N. The full InChI is InChI=1S/C27H48N4O/c1-4-9-29-10-7-24(8-11-29)31-18-23(17-25(31)27(32)30(5-2)6-3)28-26-21-13-19-12-20(15-21)16-22(26)14-19/h19-26,28H,4-18H2,1-3H3/t19?,20?,21?,22?,23-,25+,26?/m1/s1.
What are the key properties of (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 444.71 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118758213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).