(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

C27H33N9O4 — CID 135388821

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILESC[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CC4CCC(C2)N4C)C3)n1
InChIInChI=1S/C27H33N9O4/c1-16(15-37)36-25(31-32-33-36)22-4-3-5-24(29-22)30-26(38)23-10-18-14-35(9-8-17(18)13-28-23)27(39)40-21-11-19-6-7-20(12-21)34(19)2/h3-5,10,13,16,19-21,37H,6-9,11-12,14-15H2,1-2H3,(H,29,30,38)/t16-,19?,20?,21?/m1/s1
InChIKeyQRLNTZBTSKFPEJ-SJFWKDOISA-N
MW547.62 g/mol
LogP2.06
Rot. Bonds6

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (PubChem CID 135388821) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
PubChem CID135388821
Molecular FormulaC27H33N9O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILESC[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CC4CCC(C2)N4C)C3)n1
InChIInChI=1S/C27H33N9O4/c1-16(15-37)36-25(31-32-33-36)22-4-3-5-24(29-22)30-26(38)23-10-18-14-35(9-8-17(18)13-28-23)27(39)40-21-11-19-6-7-20(12-21)34(19)2/h3-5,10,13,16,19-21,37H,6-9,11-12,14-15H2,1-2H3,(H,29,30,38)/t16-,19?,20?,21?/m1/s1
InChIKeyQRLNTZBTSKFPEJ-SJFWKDOISA-N
XLogP2.06
TPSA151.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (CID 135388821) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is C[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OC2CC4CCC(C2)N4C)C3)n1.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The InChIKey is QRLNTZBTSKFPEJ-SJFWKDOISA-N. The full InChI is InChI=1S/C27H33N9O4/c1-16(15-37)36-25(31-32-33-36)22-4-3-5-24(29-22)30-26(38)23-10-18-14-35(9-8-17(18)13-28-23)27(39)40-21-11-19-6-7-20(12-21)34(19)2/h3-5,10,13,16,19-21,37H,6-9,11-12,14-15H2,1-2H3,(H,29,30,38)/t16-,19?,20?,21?/m1/s1.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 135388821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).