tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate

C28H33N5O4 — CID 118214741

IUPACtert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1N1CCCC(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C28H33N5O4/c1-17(29-27(36)37-28(2,3)4)24-23(15-22-21(30-24)12-14-31(22)5)32-13-8-9-18(16-32)33-25(34)19-10-6-7-11-20(19)26(33)35/h6-7,10-12,14-15,17-18H,8-9,13,16H2,1-5H3,(H,29,36)/t17-,18?/m0/s1
InChIKeyJSKSXENVOMTTPU-ZENAZSQFSA-N
MW503.60 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate (PubChem CID 118214741) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate
PubChem CID118214741
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Nametert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1N1CCCC(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C28H33N5O4/c1-17(29-27(36)37-28(2,3)4)24-23(15-22-21(30-24)12-14-31(22)5)32-13-8-9-18(16-32)33-25(34)19-10-6-7-11-20(19)26(33)35/h6-7,10-12,14-15,17-18H,8-9,13,16H2,1-5H3,(H,29,36)/t17-,18?/m0/s1
InChIKeyJSKSXENVOMTTPU-ZENAZSQFSA-N
XLogP4.42
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate with MolForge

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Related Compounds

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CID 507791
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CID 10864309
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CID 44158683
CID 44158791
CID 44158791
CID 44158908
CID 44158908
CID 56661689
CID 56661689
CID 56665122
CID 56665122
CID 59918907
CID 59918907
CID 5309901
CID 5309901
CID 44534630
CID 44534630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate (CID 118214741) is tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc2ccn(C)c2cc1N1CCCC(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate?
The InChIKey is JSKSXENVOMTTPU-ZENAZSQFSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17(29-27(36)37-28(2,3)4)24-23(15-22-21(30-24)12-14-31(22)5)32-13-8-9-18(16-32)33-25(34)19-10-6-7-11-20(19)26(33)35/h6-7,10-12,14-15,17-18H,8-9,13,16H2,1-5H3,(H,29,36)/t17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[6-[3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]carbamate is sourced from PubChem (CID 118214741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).