tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate

C24H30ClN7O5 — CID 163387885

IUPACtert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
SMILESCOc1ncc(CO[C@H](C)CN(C(=O)OC(C)(C)C)C(=O)c2cnn3c4c(c(Cl)nc23)CCN4)cc1N
InChIInChI=1S/C24H30ClN7O5/c1-13(36-12-14-8-17(26)21(35-5)28-9-14)11-31(23(34)37-24(2,3)4)22(33)16-10-29-32-19-15(6-7-27-19)18(25)30-20(16)32/h8-10,13,27H,6-7,11-12,26H2,1-5H3/t13-/m1/s1
InChIKeyRAYIMHJTCDNMDJ-CYBMUJFWSA-N
MW532.00 g/mol
LogP3.32
Rot. Bonds7

About tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate

tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate (PubChem CID 163387885) has the molecular formula C24H30ClN7O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
PubChem CID163387885
Molecular FormulaC24H30ClN7O5
Molecular Weight532.00 g/mol
Exact Mass531.20
IUPAC Nametert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
SMILESCOc1ncc(CO[C@H](C)CN(C(=O)OC(C)(C)C)C(=O)c2cnn3c4c(c(Cl)nc23)CCN4)cc1N
InChIInChI=1S/C24H30ClN7O5/c1-13(36-12-14-8-17(26)21(35-5)28-9-14)11-31(23(34)37-24(2,3)4)22(33)16-10-29-32-19-15(6-7-27-19)18(25)30-20(16)32/h8-10,13,27H,6-7,11-12,26H2,1-5H3/t13-/m1/s1
InChIKeyRAYIMHJTCDNMDJ-CYBMUJFWSA-N
XLogP3.32
TPSA146.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate (CID 163387885) is tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate is COc1ncc(CO[C@H](C)CN(C(=O)OC(C)(C)C)C(=O)c2cnn3c4c(c(Cl)nc23)CCN4)cc1N.
What is the InChIKey of tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate?
The InChIKey is RAYIMHJTCDNMDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H30ClN7O5/c1-13(36-12-14-8-17(26)21(35-5)28-9-14)11-31(23(34)37-24(2,3)4)22(33)16-10-29-32-19-15(6-7-27-19)18(25)30-20(16)32/h8-10,13,27H,6-7,11-12,26H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate?
tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate has a molecular weight of 532.00 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate is sourced from PubChem (CID 163387885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).