tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate

C27H36N6O5 — CID 67128178

IUPACtert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(C(N)=O)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C27H36N6O5/c1-27(2,3)38-26(36)33(20-5-4-10-29-16-20)23-15-22(21(17-30-23)24(28)34)31-19-8-6-18(7-9-19)25(35)32-11-13-37-14-12-32/h6-9,15,17,20,29H,4-5,10-14,16H2,1-3H3,(H2,28,34)(H,30,31)/t20-/m1/s1
InChIKeyPODOMYWEQUQNGC-HXUWFJFHSA-N
MW524.62 g/mol
LogP2.89
Rot. Bonds6

About tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate

tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate (PubChem CID 67128178) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate
PubChem CID67128178
Molecular FormulaC27H36N6O5
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Nametert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(C(N)=O)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C27H36N6O5/c1-27(2,3)38-26(36)33(20-5-4-10-29-16-20)23-15-22(21(17-30-23)24(28)34)31-19-8-6-18(7-9-19)25(35)32-11-13-37-14-12-32/h6-9,15,17,20,29H,4-5,10-14,16H2,1-3H3,(H2,28,34)(H,30,31)/t20-/m1/s1
InChIKeyPODOMYWEQUQNGC-HXUWFJFHSA-N
XLogP2.89
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate (CID 67128178) is tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N(c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(C(N)=O)cn1)[C@@H]1CCCNC1.
What is the InChIKey of tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate?
The InChIKey is PODOMYWEQUQNGC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-27(2,3)38-26(36)33(20-5-4-10-29-16-20)23-15-22(21(17-30-23)24(28)34)31-19-8-6-18(7-9-19)25(35)32-11-13-37-14-12-32/h6-9,15,17,20,29H,4-5,10-14,16H2,1-3H3,(H2,28,34)(H,30,31)/t20-/m1/s1.
What are the key properties of tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate?
tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate has a molecular weight of 524.62 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate is sourced from PubChem (CID 67128178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).