ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate

C30H29N5O3 — CID 178039432

IUPACethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1ccc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(C)C(=O)c3cccc(C4CC4)c32)cn1
InChIInChI=1S/C30H29N5O3/c1-3-38-27(36)16-32-26-12-10-19(15-31-26)18-9-11-22-23(13-18)35-24-14-25(29(35)33-22)34(2)30(37)21-6-4-5-20(28(21)24)17-7-8-17/h4-6,9-13,15,17,24-25H,3,7-8,14,16H2,1-2H3,(H,31,32)/t24-,25-/m1/s1
InChIKeyJBPJXMWMOLRXJZ-JWQCQUIFSA-N
MW507.59 g/mol
LogP5.07
Rot. Bonds6

About ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate

ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate (PubChem CID 178039432) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate
PubChem CID178039432
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Nameethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1ccc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(C)C(=O)c3cccc(C4CC4)c32)cn1
InChIInChI=1S/C30H29N5O3/c1-3-38-27(36)16-32-26-12-10-19(15-31-26)18-9-11-22-23(13-18)35-24-14-25(29(35)33-22)34(2)30(37)21-6-4-5-20(28(21)24)17-7-8-17/h4-6,9-13,15,17,24-25H,3,7-8,14,16H2,1-2H3,(H,31,32)/t24-,25-/m1/s1
InChIKeyJBPJXMWMOLRXJZ-JWQCQUIFSA-N
XLogP5.07
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]pyrimidin-2-yl]amino]acetate
CID 178039384
5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039402
(1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039469
(1R,11R)-5-[6-[(1S,2S)-1-amino-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039518
(1R,11R)-5-[2-(1-azido-3-hydroxycyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039104
6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid
CID 178039414
18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039156
3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile
CID 178039437
(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039092
(1R,11R)-18-cyclopropyl-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039369
(1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039565
(1R,11R)-18-(difluoromethoxy)-5-[2-[1-(hydroxyamino)cyclobutyl]pyrimidin-5-yl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 178130185

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate (CID 178039432) is ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate is CCOC(=O)CNc1ccc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(C)C(=O)c3cccc(C4CC4)c32)cn1.
What is the InChIKey of ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate?
The InChIKey is JBPJXMWMOLRXJZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-3-38-27(36)16-32-26-12-10-19(15-31-26)18-9-11-22-23(13-18)35-24-14-25(29(35)33-22)34(2)30(37)21-6-4-5-20(28(21)24)17-7-8-17/h4-6,9-13,15,17,24-25H,3,7-8,14,16H2,1-2H3,(H,31,32)/t24-,25-/m1/s1.
What are the key properties of ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate?
ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate has a molecular weight of 507.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 178039432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).