N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide

C21H37N5O3 — CID 10409137

IUPACN-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide
SMILESCCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1
InChIKeySYRVEVZSXHRXIX-KRWDZBQOSA-N
MW407.56 g/mol
LogP1.72
Rot. Bonds7

About N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide (PubChem CID 10409137) has the molecular formula C21H37N5O3 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide
PubChem CID10409137
Molecular FormulaC21H37N5O3
Molecular Weight407.56 g/mol
Exact Mass407.29
IUPAC NameN-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide
SMILESCCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1
InChIKeySYRVEVZSXHRXIX-KRWDZBQOSA-N
XLogP1.72
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide (CID 10409137) is N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide is CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1.
What is the InChIKey of N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide?
The InChIKey is SYRVEVZSXHRXIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10409137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).