(3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide

C18H29N5O2 — CID 164632444

IUPAC(3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide
SMILESCC(C)[C@@H]1N(C(=O)Nc2ccn(CC(=O)N(C)C)n2)CC12CCCC2
InChIInChI=1S/C18H29N5O2/c1-13(2)16-18(8-5-6-9-18)12-23(16)17(25)19-14-7-10-22(20-14)11-15(24)21(3)4/h7,10,13,16H,5-6,8-9,11-12H2,1-4H3,(H,19,20,25)/t16-/m0/s1
InChIKeyDKXMUAISNAHEQZ-INIZCTEOSA-N
MW347.46 g/mol
LogP2.40
Rot. Bonds4

About (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide

(3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide (PubChem CID 164632444) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide
PubChem CID164632444
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide
SMILESCC(C)[C@@H]1N(C(=O)Nc2ccn(CC(=O)N(C)C)n2)CC12CCCC2
InChIInChI=1S/C18H29N5O2/c1-13(2)16-18(8-5-6-9-18)12-23(16)17(25)19-14-7-10-22(20-14)11-15(24)21(3)4/h7,10,13,16H,5-6,8-9,11-12H2,1-4H3,(H,19,20,25)/t16-/m0/s1
InChIKeyDKXMUAISNAHEQZ-INIZCTEOSA-N
XLogP2.40
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide?
The IUPAC name of (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide (CID 164632444) is (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide.
What is the SMILES notation for (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide?
The canonical SMILES for (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide is CC(C)[C@@H]1N(C(=O)Nc2ccn(CC(=O)N(C)C)n2)CC12CCCC2.
What is the InChIKey of (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide?
The InChIKey is DKXMUAISNAHEQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13(2)16-18(8-5-6-9-18)12-23(16)17(25)19-14-7-10-22(20-14)11-15(24)21(3)4/h7,10,13,16H,5-6,8-9,11-12H2,1-4H3,(H,19,20,25)/t16-/m0/s1.
What are the key properties of (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide?
(3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]-3-propan-2-yl-2-azaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 164632444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).