(1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide

C22H30N4O3 — CID 167935817

IUPAC(1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide
SMILESCN(CC1CC1)C(=O)C1C[C@@H]2O[C@H]1[C@H]1CN(c3ccnc(C4CC4)n3)C[C@H]1[C@@H]2O
InChIInChI=1S/C22H30N4O3/c1-25(9-12-2-3-12)22(28)14-8-17-19(27)15-10-26(11-16(15)20(14)29-17)18-6-7-23-21(24-18)13-4-5-13/h6-7,12-17,19-20,27H,2-5,8-11H2,1H3/t14?,15-,16+,17+,19+,20-/m1/s1
InChIKeyLKJZAJKGDNQXHB-YDHNUSDRSA-N
MW398.51 g/mol
LogP1.42
Rot. Bonds5

About (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide

(1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide (PubChem CID 167935817) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide.

Molecular Properties

Compound Name(1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide
PubChem CID167935817
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide
SMILESCN(CC1CC1)C(=O)C1C[C@@H]2O[C@H]1[C@H]1CN(c3ccnc(C4CC4)n3)C[C@H]1[C@@H]2O
InChIInChI=1S/C22H30N4O3/c1-25(9-12-2-3-12)22(28)14-8-17-19(27)15-10-26(11-16(15)20(14)29-17)18-6-7-23-21(24-18)13-4-5-13/h6-7,12-17,19-20,27H,2-5,8-11H2,1H3/t14?,15-,16+,17+,19+,20-/m1/s1
InChIKeyLKJZAJKGDNQXHB-YDHNUSDRSA-N
XLogP1.42
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide?
The IUPAC name of (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide (CID 167935817) is (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide.
What is the SMILES notation for (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide?
The canonical SMILES for (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide is CN(CC1CC1)C(=O)C1C[C@@H]2O[C@H]1[C@H]1CN(c3ccnc(C4CC4)n3)C[C@H]1[C@@H]2O.
What is the InChIKey of (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide?
The InChIKey is LKJZAJKGDNQXHB-YDHNUSDRSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-25(9-12-2-3-12)22(28)14-8-17-19(27)15-10-26(11-16(15)20(14)29-17)18-6-7-23-21(24-18)13-4-5-13/h6-7,12-17,19-20,27H,2-5,8-11H2,1H3/t14?,15-,16+,17+,19+,20-/m1/s1.
What are the key properties of (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide?
(1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8S)-N-(cyclopropylmethyl)-4-(2-cyclopropylpyrimidin-4-yl)-7-hydroxy-N-methyl-11-oxa-4-azatricyclo[6.2.1.02,6]undecane-10-carboxamide is sourced from PubChem (CID 167935817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).