tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate

C34H39N9O6 — CID 90281582

IUPACtert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2OC(N)=O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1n1ccnn1
InChIInChI=1S/C34H39N9O6/c1-20-18-42(19-26(30(20)43-12-11-37-41-43)40-33(46)49-34(2,3)4)27-7-10-36-17-25(27)39-31(44)29-28(48-32(35)45)16-23-6-5-22(15-24(23)38-29)21-8-13-47-14-9-21/h5-8,10-12,15-17,20,26,30H,9,13-14,18-19H2,1-4H3,(H2,35,45)(H,39,44)(H,40,46)/t20-,26+,30-/m0/s1
InChIKeyYPPZKAUFOPJZRG-AQDMSIBGSA-N
MW669.74 g/mol
LogP4.33
Rot. Bonds7

About tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate (PubChem CID 90281582) has the molecular formula C34H39N9O6 and a molecular weight of 669.74 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate
PubChem CID90281582
Molecular FormulaC34H39N9O6
Molecular Weight669.74 g/mol
Exact Mass669.30
IUPAC Nametert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2OC(N)=O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1n1ccnn1
InChIInChI=1S/C34H39N9O6/c1-20-18-42(19-26(30(20)43-12-11-37-41-43)40-33(46)49-34(2,3)4)27-7-10-36-17-25(27)39-31(44)29-28(48-32(35)45)16-23-6-5-22(15-24(23)38-29)21-8-13-47-14-9-21/h5-8,10-12,15-17,20,26,30H,9,13-14,18-19H2,1-4H3,(H2,35,45)(H,39,44)(H,40,46)/t20-,26+,30-/m0/s1
InChIKeyYPPZKAUFOPJZRG-AQDMSIBGSA-N
XLogP4.33
TPSA188.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate (CID 90281582) is tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate is C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2OC(N)=O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1n1ccnn1.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate?
The InChIKey is YPPZKAUFOPJZRG-AQDMSIBGSA-N. The full InChI is InChI=1S/C34H39N9O6/c1-20-18-42(19-26(30(20)43-12-11-37-41-43)40-33(46)49-34(2,3)4)27-7-10-36-17-25(27)39-31(44)29-28(48-32(35)45)16-23-6-5-22(15-24(23)38-29)21-8-13-47-14-9-21/h5-8,10-12,15-17,20,26,30H,9,13-14,18-19H2,1-4H3,(H2,35,45)(H,39,44)(H,40,46)/t20-,26+,30-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate has a molecular weight of 669.74 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 90281582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).