(11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C22H27N7O3 — CID 146416179

IUPAC(11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESC=Cc1c(C)nn(CC)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCN)CO3
InChIInChI=1S/C22H27N7O3/c1-4-15-12(3)27-28(5-2)18(15)21(31)26-22-25-16-9-13(20(24)30)10-17-19(16)29(22)14(11-32-17)7-6-8-23/h4,9-10,14H,1,5-8,11,23H2,2-3H3,(H2,24,30)(H,25,26,31)/t14-/m0/s1
InChIKeyLGKDSSWDNDURNK-AWEZNQCLSA-N
MW437.50 g/mol
LogP2.23
Rot. Bonds8

About (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146416179) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name(11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID146416179
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESC=Cc1c(C)nn(CC)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCN)CO3
InChIInChI=1S/C22H27N7O3/c1-4-15-12(3)27-28(5-2)18(15)21(31)26-22-25-16-9-13(20(24)30)10-17-19(16)29(22)14(11-32-17)7-6-8-23/h4,9-10,14H,1,5-8,11,23H2,2-3H3,(H2,24,30)(H,25,26,31)/t14-/m0/s1
InChIKeyLGKDSSWDNDURNK-AWEZNQCLSA-N
XLogP2.23
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146416179) is (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is C=Cc1c(C)nn(CC)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCN)CO3.
What is the InChIKey of (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is LGKDSSWDNDURNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-4-15-12(3)27-28(5-2)18(15)21(31)26-22-25-16-9-13(20(24)30)10-17-19(16)29(22)14(11-32-17)7-6-8-23/h4,9-10,14H,1,5-8,11,23H2,2-3H3,(H2,24,30)(H,25,26,31)/t14-/m0/s1.
What are the key properties of (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
(11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146416179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).