N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide

C20H31N5O3 — CID 146592627

IUPACN-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide
SMILESCN(C(=O)N1CCOCC1)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1
InChIInChI=1S/C20H31N5O3/c1-20(2,3)22-17-6-5-15(13-21-17)18(26)25-8-7-16(14-25)23(4)19(27)24-9-11-28-12-10-24/h5-6,13,16H,7-12,14H2,1-4H3,(H,21,22)/t16-/m0/s1
InChIKeyCTJSCHDYIWRMOM-INIZCTEOSA-N
MW389.50 g/mol
LogP1.89
Rot. Bonds3

About N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide

N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide (PubChem CID 146592627) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide
PubChem CID146592627
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC NameN-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide
SMILESCN(C(=O)N1CCOCC1)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1
InChIInChI=1S/C20H31N5O3/c1-20(2,3)22-17-6-5-15(13-21-17)18(26)25-8-7-16(14-25)23(4)19(27)24-9-11-28-12-10-24/h5-6,13,16H,7-12,14H2,1-4H3,(H,21,22)/t16-/m0/s1
InChIKeyCTJSCHDYIWRMOM-INIZCTEOSA-N
XLogP1.89
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Dipyridodiazepinone deriv. 21
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Dipyridodiazepinone deriv. 23
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Dipyridodiazepinone deriv. 24
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide?
The IUPAC name of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide (CID 146592627) is N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide?
The canonical SMILES for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide is CN(C(=O)N1CCOCC1)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.
What is the InChIKey of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide?
The InChIKey is CTJSCHDYIWRMOM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-20(2,3)22-17-6-5-15(13-21-17)18(26)25-8-7-16(14-25)23(4)19(27)24-9-11-28-12-10-24/h5-6,13,16H,7-12,14H2,1-4H3,(H,21,22)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide?
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide is sourced from PubChem (CID 146592627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).