9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate

C32H30ClN3O4S — CID 129079152

IUPAC9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate
SMILESO=C(NCc1c(N2CCOCC2)ccc(Cl)c1Sc1ncccc1CO)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H30ClN3O4S/c33-28-11-12-29(36-14-16-39-17-15-36)26(30(28)41-31-21(19-37)6-5-13-34-31)18-35-32(38)40-20-27-24-9-3-1-7-22(24)23-8-2-4-10-25(23)27/h1-13,27,37H,14-20H2,(H,35,38)
InChIKeyWKZWOCDAOJUTIX-UHFFFAOYSA-N
MW588.13 g/mol
LogP6.25
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate (PubChem CID 129079152) has the molecular formula C32H30ClN3O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate
PubChem CID129079152
Molecular FormulaC32H30ClN3O4S
Molecular Weight588.13 g/mol
Exact Mass587.16
IUPAC Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate
SMILESO=C(NCc1c(N2CCOCC2)ccc(Cl)c1Sc1ncccc1CO)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H30ClN3O4S/c33-28-11-12-29(36-14-16-39-17-15-36)26(30(28)41-31-21(19-37)6-5-13-34-31)18-35-32(38)40-20-27-24-9-3-1-7-22(24)23-8-2-4-10-25(23)27/h1-13,27,37H,14-20H2,(H,35,38)
InChIKeyWKZWOCDAOJUTIX-UHFFFAOYSA-N
XLogP6.25
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
CID 129079038
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate
CID 139530701
9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129079197
9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129078947
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079419
9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 145301749
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
CID 145301734
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate
CID 139549291
9H-fluoren-9-ylmethyl N-[3-(2-morpholin-4-ylphenyl)prop-2-enyl]carbamate
CID 169470801
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079178
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate
CID 129079536
3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882898

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate (CID 129079152) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate is O=C(NCc1c(N2CCOCC2)ccc(Cl)c1Sc1ncccc1CO)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate?
The InChIKey is WKZWOCDAOJUTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4S/c33-28-11-12-29(36-14-16-39-17-15-36)26(30(28)41-31-21(19-37)6-5-13-34-31)18-35-32(38)40-20-27-24-9-3-1-7-22(24)23-8-2-4-10-25(23)27/h1-13,27,37H,14-20H2,(H,35,38).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate has a molecular weight of 588.13 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate is sourced from PubChem (CID 129079152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).