tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate

C30H45ClN6O5S — CID 168832101

IUPACtert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate
SMILESCOCC(NC(=O)OC(C)(C)C)C1(C)CCN(c2ncc(Sc3ccnc(N4CC(C(C)(C)O)C4)c3Cl)nc2CO)CC1
InChIInChI=1S/C30H45ClN6O5S/c1-28(2,3)42-27(39)35-22(18-41-7)30(6)9-12-36(13-10-30)25-20(17-38)34-23(14-33-25)43-21-8-11-32-26(24(21)31)37-15-19(16-37)29(4,5)40/h8,11,14,19,22,38,40H,9-10,12-13,15-18H2,1-7H3,(H,35,39)
InChIKeyAUKZOIDOYAPBBN-UHFFFAOYSA-N
MW637.25 g/mol
LogP4.52
Rot. Bonds10

About tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate

tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate (PubChem CID 168832101) has the molecular formula C30H45ClN6O5S and a molecular weight of 637.25 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate
PubChem CID168832101
Molecular FormulaC30H45ClN6O5S
Molecular Weight637.25 g/mol
Exact Mass636.29
IUPAC Nametert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate
SMILESCOCC(NC(=O)OC(C)(C)C)C1(C)CCN(c2ncc(Sc3ccnc(N4CC(C(C)(C)O)C4)c3Cl)nc2CO)CC1
InChIInChI=1S/C30H45ClN6O5S/c1-28(2,3)42-27(39)35-22(18-41-7)30(6)9-12-36(13-10-30)25-20(17-38)34-23(14-33-25)43-21-8-11-32-26(24(21)31)37-15-19(16-37)29(4,5)40/h8,11,14,19,22,38,40H,9-10,12-13,15-18H2,1-7H3,(H,35,39)
InChIKeyAUKZOIDOYAPBBN-UHFFFAOYSA-N
XLogP4.52
TPSA133.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.25
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate (CID 168832101) is tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate is COCC(NC(=O)OC(C)(C)C)C1(C)CCN(c2ncc(Sc3ccnc(N4CC(C(C)(C)O)C4)c3Cl)nc2CO)CC1.
What is the InChIKey of tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate?
The InChIKey is AUKZOIDOYAPBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClN6O5S/c1-28(2,3)42-27(39)35-22(18-41-7)30(6)9-12-36(13-10-30)25-20(17-38)34-23(14-33-25)43-21-8-11-32-26(24(21)31)37-15-19(16-37)29(4,5)40/h8,11,14,19,22,38,40H,9-10,12-13,15-18H2,1-7H3,(H,35,39).
What are the key properties of tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate?
tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate has a molecular weight of 637.25 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate is sourced from PubChem (CID 168832101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).