(4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one

C19H28N4O3 — CID 131688142

IUPAC(4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
SMILESCN1C[C@]2(COCC1=O)CN(C(=O)c1cc[nH]c1)C[C@H]2N(C)CC1CC1
InChIInChI=1S/C19H28N4O3/c1-21(8-14-3-4-14)16-9-23(18(25)15-5-6-20-7-15)12-19(16)11-22(2)17(24)10-26-13-19/h5-7,14,16,20H,3-4,8-13H2,1-2H3/t16-,19-/m1/s1
InChIKeyWKCSNYDTWSBLAH-VQIMIIECSA-N
MW360.46 g/mol
LogP0.66
Rot. Bonds4

About (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one

(4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one (PubChem CID 131688142) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one.

Molecular Properties

Compound Name(4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
PubChem CID131688142
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
SMILESCN1C[C@]2(COCC1=O)CN(C(=O)c1cc[nH]c1)C[C@H]2N(C)CC1CC1
InChIInChI=1S/C19H28N4O3/c1-21(8-14-3-4-14)16-9-23(18(25)15-5-6-20-7-15)12-19(16)11-22(2)17(24)10-26-13-19/h5-7,14,16,20H,3-4,8-13H2,1-2H3/t16-,19-/m1/s1
InChIKeyWKCSNYDTWSBLAH-VQIMIIECSA-N
XLogP0.66
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The IUPAC name of (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one (CID 131688142) is (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one.
What is the SMILES notation for (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The canonical SMILES for (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one is CN1C[C@]2(COCC1=O)CN(C(=O)c1cc[nH]c1)C[C@H]2N(C)CC1CC1.
What is the InChIKey of (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The InChIKey is WKCSNYDTWSBLAH-VQIMIIECSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-21(8-14-3-4-14)16-9-23(18(25)15-5-6-20-7-15)12-19(16)11-22(2)17(24)10-26-13-19/h5-7,14,16,20H,3-4,8-13H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
(4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one has a molecular weight of 360.46 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[cyclopropylmethyl(methyl)amino]-10-methyl-2-(1H-pyrrole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one is sourced from PubChem (CID 131688142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).