(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C19H29N5O2 — CID 96580518

IUPAC(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CC[C@@]2(CCCN(C(=O)N3CCCC3)C2)CN1CCc1cnc[nH]1
InChIInChI=1S/C19H29N5O2/c25-17-4-7-19(13-23(17)11-5-16-12-20-15-21-16)6-3-10-24(14-19)18(26)22-8-1-2-9-22/h12,15H,1-11,13-14H2,(H,20,21)/t19-/m0/s1
InChIKeyGAODVUZSZGHLLW-IBGZPJMESA-N
MW359.47 g/mol
LogP1.87
Rot. Bonds3

About (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 96580518) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID96580518
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CC[C@@]2(CCCN(C(=O)N3CCCC3)C2)CN1CCc1cnc[nH]1
InChIInChI=1S/C19H29N5O2/c25-17-4-7-19(13-23(17)11-5-16-12-20-15-21-16)6-3-10-24(14-19)18(26)22-8-1-2-9-22/h12,15H,1-11,13-14H2,(H,20,21)/t19-/m0/s1
InChIKeyGAODVUZSZGHLLW-IBGZPJMESA-N
XLogP1.87
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 96580518) is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CC[C@@]2(CCCN(C(=O)N3CCCC3)C2)CN1CCc1cnc[nH]1.
What is the InChIKey of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is GAODVUZSZGHLLW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29N5O2/c25-17-4-7-19(13-23(17)11-5-16-12-20-15-21-16)6-3-10-24(14-19)18(26)22-8-1-2-9-22/h12,15H,1-11,13-14H2,(H,20,21)/t19-/m0/s1.
What are the key properties of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 359.47 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 96580518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).