N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide

C29H39N5O5 — CID 154813933

IUPACN-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide
SMILESO=C1CN(CC(=O)NC2CC2)C(=O)C[C@H]2CN(CC[C@H]2CC(=O)N2CCCC2)C(=O)Cc2ccccc2CN1
InChIInChI=1S/C29H39N5O5/c35-25-18-34(19-26(36)31-24-7-8-24)29(39)15-23-17-33(12-9-21(23)14-27(37)32-10-3-4-11-32)28(38)13-20-5-1-2-6-22(20)16-30-25/h1-2,5-6,21,23-24H,3-4,7-19H2,(H,30,35)(H,31,36)/t21-,23-/m0/s1
InChIKeySIZYXMXXPONBHD-GMAHTHKFSA-N
MW537.66 g/mol
LogP0.83
Rot. Bonds5

About N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide

N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide (PubChem CID 154813933) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide
PubChem CID154813933
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC NameN-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide
SMILESO=C1CN(CC(=O)NC2CC2)C(=O)C[C@H]2CN(CC[C@H]2CC(=O)N2CCCC2)C(=O)Cc2ccccc2CN1
InChIInChI=1S/C29H39N5O5/c35-25-18-34(19-26(36)31-24-7-8-24)29(39)15-23-17-33(12-9-21(23)14-27(37)32-10-3-4-11-32)28(38)13-20-5-1-2-6-22(20)16-30-25/h1-2,5-6,21,23-24H,3-4,7-19H2,(H,30,35)(H,31,36)/t21-,23-/m0/s1
InChIKeySIZYXMXXPONBHD-GMAHTHKFSA-N
XLogP0.83
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide with MolForge

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Related Compounds

(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione
CID 154813935
(1R,6S,8S,23S)-6-(oxan-4-ylamino)-23-(2-oxo-2-pyrrolidin-1-ylethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813375
(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813368
(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813369
(4S,6S,9S,10S,16S,17R)-4-(cyclopentylamino)-10-hydroxy-9-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-2,8,13,20-tetrazatetracyclo[18.2.2.113,17.02,6]pentacosane-7,12,19-trione
CID 154813848
(16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769058
2-[(16S)-4-cyclopentyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-cyclopropylacetamide
CID 172883752
N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135635
(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
CID 154813388
N-cyclopropyl-2-[4-[5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 78810208
N-benzyl-2-[(1R,6S,8S,22S)-3,9,18-trioxo-6-(propan-2-ylamino)-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116380
6-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4,7,11-trioxo-N-phenylspiro[3,6,10-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-carboxamide
CID 154813957

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide (CID 154813933) is N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide is O=C1CN(CC(=O)NC2CC2)C(=O)C[C@H]2CN(CC[C@H]2CC(=O)N2CCCC2)C(=O)Cc2ccccc2CN1.
What is the InChIKey of N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide?
The InChIKey is SIZYXMXXPONBHD-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H39N5O5/c35-25-18-34(19-26(36)31-24-7-8-24)29(39)15-23-17-33(12-9-21(23)14-27(37)32-10-3-4-11-32)28(38)13-20-5-1-2-6-22(20)16-30-25/h1-2,5-6,21,23-24H,3-4,7-19H2,(H,30,35)(H,31,36)/t21-,23-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide?
N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide has a molecular weight of 537.66 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide is sourced from PubChem (CID 154813933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).