tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate

C35H48N2O4 — CID 129049904

IUPACtert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)[C@H]1CC[C@H](OCC2CC2)c2ccccc21
InChIInChI=1S/C35H48N2O4/c1-33(2,3)41-32(38)37(29-15-16-30(39-24-26-13-14-26)28-11-5-4-10-27(28)29)22-19-34(31-12-6-9-21-36-31)20-23-40-35(25-34)17-7-8-18-35/h4-6,9-12,21,26,29-30H,7-8,13-20,22-25H2,1-3H3/t29-,30-,34+/m0/s1
InChIKeyIPRTZFGVHBGCQY-DTKZEWQESA-N
MW560.78 g/mol
LogP8.07
Rot. Bonds8

About tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate

tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate (PubChem CID 129049904) has the molecular formula C35H48N2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate
PubChem CID129049904
Molecular FormulaC35H48N2O4
Molecular Weight560.78 g/mol
Exact Mass560.36
IUPAC Nametert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)[C@H]1CC[C@H](OCC2CC2)c2ccccc21
InChIInChI=1S/C35H48N2O4/c1-33(2,3)41-32(38)37(29-15-16-30(39-24-26-13-14-26)28-11-5-4-10-27(28)29)22-19-34(31-12-6-9-21-36-31)20-23-40-35(25-34)17-7-8-18-35/h4-6,9-12,21,26,29-30H,7-8,13-20,22-25H2,1-3H3/t29-,30-,34+/m0/s1
InChIKeyIPRTZFGVHBGCQY-DTKZEWQESA-N
XLogP8.07
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate (CID 129049904) is tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)[C@H]1CC[C@H](OCC2CC2)c2ccccc21.
What is the InChIKey of tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate?
The InChIKey is IPRTZFGVHBGCQY-DTKZEWQESA-N. The full InChI is InChI=1S/C35H48N2O4/c1-33(2,3)41-32(38)37(29-15-16-30(39-24-26-13-14-26)28-11-5-4-10-27(28)29)22-19-34(31-12-6-9-21-36-31)20-23-40-35(25-34)17-7-8-18-35/h4-6,9-12,21,26,29-30H,7-8,13-20,22-25H2,1-3H3/t29-,30-,34+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate?
tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate has a molecular weight of 560.78 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4S)-4-(cyclopropylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate is sourced from PubChem (CID 129049904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).