benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate

C26H31N5O3 — CID 143228228

IUPACbenzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
SMILESO=C(N[C@@H]1CCc2ccc3[nH]ncc3c2CN(CCN2CCCC2)C1=O)OCc1ccccc1
InChIInChI=1S/C26H31N5O3/c32-25-24(28-26(33)34-18-19-6-2-1-3-7-19)11-9-20-8-10-23-21(16-27-29-23)22(20)17-31(25)15-14-30-12-4-5-13-30/h1-3,6-8,10,16,24H,4-5,9,11-15,17-18H2,(H,27,29)(H,28,33)/t24-/m1/s1
InChIKeyFVKKFRGZKJKTRN-XMMPIXPASA-N
MW461.57 g/mol
LogP3.23
Rot. Bonds6

About benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate

benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate (PubChem CID 143228228) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
PubChem CID143228228
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Namebenzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
SMILESO=C(N[C@@H]1CCc2ccc3[nH]ncc3c2CN(CCN2CCCC2)C1=O)OCc1ccccc1
InChIInChI=1S/C26H31N5O3/c32-25-24(28-26(33)34-18-19-6-2-1-3-7-19)11-9-20-8-10-23-21(16-27-29-23)22(20)17-31(25)15-14-30-12-4-5-13-30/h1-3,6-8,10,16,24H,4-5,9,11-15,17-18H2,(H,27,29)(H,28,33)/t24-/m1/s1
InChIKeyFVKKFRGZKJKTRN-XMMPIXPASA-N
XLogP3.23
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59731900
benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59732005
benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59732012
benzyl N-[(10R,12S)-14-(2-morpholin-4-ylethyl)-13-oxo-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
CID 163994246
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
CID 11977862
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873112
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[8-oxo-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
CID 11979013

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate?
The IUPAC name of benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate (CID 143228228) is benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate.
What is the SMILES notation for benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate?
The canonical SMILES for benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate is O=C(N[C@@H]1CCc2ccc3[nH]ncc3c2CN(CCN2CCCC2)C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate?
The InChIKey is FVKKFRGZKJKTRN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N5O3/c32-25-24(28-26(33)34-18-19-6-2-1-3-7-19)11-9-20-8-10-23-21(16-27-29-23)22(20)17-31(25)15-14-30-12-4-5-13-30/h1-3,6-8,10,16,24H,4-5,9,11-15,17-18H2,(H,27,29)(H,28,33)/t24-/m1/s1.
What are the key properties of benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate?
benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate has a molecular weight of 461.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate is sourced from PubChem (CID 143228228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).